{"id":4409,"date":"2013-12-30T02:13:43","date_gmt":"2013-12-30T02:13:43","guid":{"rendered":"https:\/\/vallico.net\/casinoqmc\/?page_id=4409"},"modified":"2019-10-09T21:11:08","modified_gmt":"2019-10-09T21:11:08","slug":"esdg-talk-archive","status":"publish","type":"page","link":"https:\/\/vallico.net\/casinoqmc\/esdg-talk-archive\/","title":{"rendered":"ESDG talk archive"},"content":{"rendered":"<p><a href=\"https:\/\/vallico.net\/casinoqmc\/wp-content\/uploads\/2013\/12\/Pd2.gif\"><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-4417\" src=\"https:\/\/vallico.net\/casinoqmc\/wp-content\/uploads\/2013\/12\/Pd2.gif\" alt=\"\" width=\"269\" height=\"189\"\/><\/a><\/p>\n<p>The Electronic Structure Discussion Group (ESDG) is a regular informal meeting of researchers from various Cambridge University departments (and several commutable universities in London) who are involved in research into computational electronic structure theory. It has been organized (mostly) by Mike Towler since 2001. ESDG meetings are intended to promote the exchange of ideas between scientists who develop or use techniques such as density functional theory, quantum Monte Carlo, or quantum chemistry methods. This page contains a listing of all talks ever given, many of which have the original talk slides for you to read. Enjoy!<\/p>\n<p style=\"text-align: center;\"><strong>2014<\/strong><\/p>\n<ul>\n<li><b>January 22nd :<\/b><br \/>\n<span style=\"color: red;\">Gareth Conduit<\/span> (TCM) &#8211; &#8220;Pseudopotentials reach for the stars&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/conduit_jan14.pdf\">slides<\/a>]<br \/>\n<span style=\"color: green;\">Mike Payne<\/span> (TCM) &#8211; &#8220;Electronic structure and impact&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/payne_jan14.pdf\">slides<\/a>].<br \/>\n[Mike&#8217;s talk made reference to the following reports: &#8220;<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/Economic_impact.pdf\">The economic impact of molecular modelling<\/a>&#8221; and &#8220;<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/PsiK_report.pdf\">Industry interactions of the electronic structure research community in Europe<\/a>&#8220;].<\/li>\n<li><b>February 5th :<\/b><br \/>\n<span style=\"color: red;\">Jian Wang<\/span> (Huzhou University) &#8211; &#8220;The 2-particle density matrix and the exchange-correlation holes&#8221;<\/li>\n<li><b>February 12th :<\/b><br \/>\n<span style=\"color: red;\">Wojciech Szlachta<\/span> (Eng) &#8211; &#8220;GAP potential for tungsten&#8221;[<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/szlachta_feb2014.pdf\">slides<\/a>]<br \/>\n<span style=\"color: green;\">Pablo L\u00f3pez R\u00edos<\/span> (TCM) &#8211; &#8220;Slicing a system for optimization in QMC&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/lopezrios_feb14.pdf\">slides<\/a>]<br \/>\n<span style=\"color: green;\">Patrick Beldon<\/span> (Materials) &#8211; &#8220;Unusually close pi-pi stacking in copper-chrysazin&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/beldon_feb14.pdf\">slides<\/a>]<\/li>\n<li><b>February 26th :<\/b><br \/>\n<span style=\"color: red;\">Shane Lawrence<\/span> (Earth Sciences) &#8211; &#8220;The method of entropy calculations for biochemical bonds&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg\/lawrence_abstract.txt\">abstract<\/a>]<br \/>\n<span style=\"color: green;\">Greg Lever<\/span> (TCM) &#8211; &#8220;Towards first-principles biomimetic catalyst design&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg\/lever_abstract3.txt\">abstract<\/a>]<\/li>\n<li><b>March 12th :<\/b><br \/>\n<span style=\"color: red;\">Mike Towler<\/span> (TCM) &#8211; &#8220;Quantum Monte Carlo at the research frontier: useful calculations for big complicated systems&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/towler_qmc_mar14.pdf\">slides<\/a>]<br \/>\n<span style=\"color: green;\">Hannah Williams<\/span> (Cav) &#8211; &#8220;A review of global search techniques for structure prediction of materials&#8221;<br \/>\n<span style=\"color: green;\">Aleksandar Sklyarov<\/span> (Cav) &#8211; &#8220;Linear-scaling density functional theory&#8221;<\/li>\n<li><b>March 19th :<\/b><br \/>\n<span style=\"color: red;\">Tom Poole<\/span> (Imperial) &#8211; &#8220;Algorithmic differentiation of diffusion Monte Carlo&#8221;<br \/>\n<span style=\"color: green;\">James Prankerd-Smith<\/span> (Cav) &#8211; &#8220;Talk&#8221;<\/li>\n<\/ul>\n<ul>\n<li><b>May 14th :<\/b><br \/>\n<span style=\"color: red;\">Martin Dove<\/span> (Queen Mary) &#8211; &#8220;Exotic physical properties of matter studied by simulation&#8221; (45 mins) [<a href=\"https:\/\/casinoqmc.net\/esdg\/dove_abstract.txt\">abstract<\/a>]<br \/>\n<span style=\"color: green;\">Martin Mayo<\/span> (TCM) &#8211; &#8220;Short range order in liquid metals&#8221;<br \/>\n<span style=\"color: green;\">Gleb Shiroki<\/span> (Cav) &#8211; &#8220;Core loss spectroscopy of graphene oxide&#8221;<\/li>\n<li><b>May 28th :<\/b><br \/>\n<span style=\"color: red;\">Gareth Conduit<\/span> (TCM) &#8211; &#8220;Pseudo\u03c8ence&#8221;<\/li>\n<li><b>June 11th :<\/b><br \/>\n<span style=\"color: red;\">Dave Bowler<\/span> (UCL) &#8211; &#8220;Molecular dynamics with linear scaling density functional theory: the CONQUEST code&#8221;<br \/>\n<span style=\"color: green;\">Antonio Lombardo<\/span> (Eng) &#8211; &#8220;Graphene electronics and optoelectronics&#8221;<\/li>\n<li><b>July 2nd :<\/b><br \/>\n<span style=\"color: red;\">Mike Towler<\/span> (TCM) &#8211; &#8220;Molecular excited states and QMC&#8221;<br \/>\n<span style=\"color: green;\">Robbie Bennett<\/span> (Mat) &#8211; &#8220;Comparing site occupancy calculations with experimental observations&#8221;<\/li>\n<\/ul>\n<p><center><b>2013<\/b><\/center><\/p>\n<ul>\n<li><b>January 16th :<\/b><br \/>\n<span style=\"color: red;\">Andrew Morris<\/span> (TCM) &#8211; &#8220;Zintl phases for the next generation of Li-ion batteries&#8221;<br \/>\n<span style=\"color: green;\">Greg Lever<\/span> (TCM) &#8211; &#8220;Density functional theory: not working for proteins?&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg\/lever_abstract2.txt\">abstract<\/a>]<\/li>\n<li><b>January 30th :<\/b> (venue change: Small Lecture Theatre)<br \/>\n<span style=\"color: red;\">Gabor Csanyi<\/span> (Eng) &#8211; &#8220;Machine learning for predictive condensed-phase quantum chemistry: clusters, ice and liquid water&#8221;<\/li>\n<li><b>February 13th (11:30am):<\/b><br \/>\n<span style=\"color: red;\">Michael Moeckel<\/span> (Chem) &#8211; &#8220;Nonequilibrium dynamics in the Hubbard model&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg\/moeckel_abstract.txt\">abstract<\/a>]<br \/>\n<span style=\"color: green;\">Robert Bell<\/span> (TCM) &#8211; &#8220;Charge transfer in carbon nanotubes?&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/bell_feb2013a.pdf\">slides<\/a>]<\/li>\n<li><b>February 27th :<\/b><br \/>\n<span style=\"color: green;\">Robert Bell<\/span> (TCM) &#8211; &#8220;How can energies be aligned in <i>ab initio<\/i> electronic transport calculations?&#8221;<br \/>\n<span style=\"color: green;\">Benedikt Schoenhense<\/span> (TCM) &#8211; &#8220;Linear-scaling DFT as the future of electronic structure calculations&#8221;<br \/>\n<span style=\"color: green;\">Daniel Reznicek<\/span> (TCM) &#8211; &#8220;Global search techniques for the structure prediction of materials&#8221;<\/li>\n<li><b>March 13th :<\/b><br \/>\n<span style=\"color: red;\">Gareth Conduit<\/span> (TCM) &#8211; &#8220;A few-atom simulator of the BCS superconductor&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/conduit_mar13.pdf\">slides<\/a>]<br \/>\n<span style=\"color: green;\">Bartomeu Monserrat-Sanchez<\/span> (TCM) &#8211; &#8220;Anharmonic energy in periodic systems&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/tomeu_mar13.pdf\">slides<\/a>]<\/li>\n<\/ul>\n<hr \/>\n<ul>\n<li><b>April 24th :<\/b><br \/>\n<span style=\"color: red;\">Matthew Lyle<\/span> (TCM) &#8211; &#8220;New low density phases of aluminium oxide&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/lyle_apr13.pdf\">slides<\/a>]<br \/>\n<span style=\"color: green;\">Jonathan Lloyd-Williams<\/span> (TCM) &#8211; &#8220;A VMC study of the isotopologues of H<sub>2<\/sub> and H<sub>2<\/sub><sup>+<\/sup>&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/lloydwilliams_apr13.pdf\">slides<\/a>]<\/li>\n<li><b>May 8th :<\/b><br \/>\n<span style=\"color: red;\">Gareth Conduit<\/span> (TCM) &#8211; &#8220;Computational design of superalloys&#8221;<br \/>\n<span style=\"color: green;\">David Huggins<\/span> (Cam) &#8211; &#8220;Modelling and understanding hydration phenomena using inhomogeneous fluid solvation theory&#8221;<\/li>\n<li><b>May 15th :<\/b><br \/>\n<span style=\"color: red;\">Filippo Spiga<\/span> (HPCS, Cambridge) &#8211; &#8220;GPU-accelerated Quantum ESPRESSO: between performance, correctness and sustainability&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/spiga_may13.pdf\">slides<\/a>]<\/li>\n<li><b>May 22nd :<\/b><br \/>\n<span style=\"color: red;\">Martin Uhrin<\/span> (UCL) &#8211; &#8220;Exploring the binary Lennard-Jones system with high throughput structure prediction and speeding up time to ground state&#8221;<br \/>\n<span style=\"color: green;\">Bartomeu Monserrat-Sanchez<\/span> (TCM) &#8211; &#8220;Anharmonic phonon properties: electron-phonon coupling and stress&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/tomeu_may13.pdf\">slides<\/a>]<\/li>\n<li><b>June 5th :<\/b><br \/>\n<span style=\"color: red;\">Tim Zuehlsdorff<\/span> (Imperial) &#8211; &#8220;Linear-scaling time-dependent density-functional theory in the linear-response formalism: An implementation in the ONETEP code&#8221;<br \/>\n<span style=\"color: green;\">Bartomeu Monserrat-Sanchez<\/span> (TCM) &#8211; &#8220;White dwarf cooling: electron-phonon coupling and the metallization of solid helium&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/tomeu_jun13.pdf\">slides<\/a>]<\/li>\n<li><b>June 26th :<\/b><br \/>\n<span style=\"color: red;\">Andrew Rappe<\/span> (University of Pennsylvania) &#8211; &#8220;The bulk photovoltaic effect in polar oxides for robust and efficient solar energy harvesting&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg\/rappe_abstract.txt\">abstract<\/a>]<\/li>\n<li><b>July 3rd :<\/b><br \/>\n<span style=\"color: red;\">Roger Haydock<\/span> (University of Oregon) &#8211; &#8220;The local approach for interacting electrons&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/haydock_jul13.pdf\">slides<\/a>]<\/li>\n<li><b>July 9th :<\/b><br \/>\n<span style=\"color: red;\">Robert Baldock<\/span> (TCM) &#8211; &#8220;Nested sampling for bulk systems.&#8221;<\/li>\n<\/ul>\n<hr \/>\n<ul>\n<li><b>October 2nd :<\/b><br \/>\n<span style=\"color: red;\">Dominik Jochym<\/span> (Rutherford Appleton Lab) &#8211; &#8220;Forces for electronic excited states: An implementation of TD-DFT in CASTEP&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/jochym_oct13.pdf\">slides<\/a>]<br \/>\n<span style=\"color: green;\">Jonathan Lloyd-Williams<\/span> (TCM) &#8211; &#8220;The search for the optimal supercell&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/lloydwilliams_oct13.pdf\">slides<\/a>]<\/li>\n<li><b>October 16th :<\/b><br \/>\n<span style=\"color: red;\">Edward Smith<\/span> (Imperial) &#8211; &#8220;Linking the continuous and the discrete &#8212; coupling molecular dynamics to continuum fluid mechanics&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg\/smith_abstract.txt\">abstract<\/a>], [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/smith_oct13.pdf\">slides<\/a>]<br \/>\n<span style=\"color: green;\">Edgar Engel<\/span> (TCM) &#8211; &#8220;The molecular vacancy in hexagonal ice from a random structure searching point of view&#8221;<\/li>\n<li><b>October 30th :<\/b><br \/>\n<span style=\"color: red;\">George Booth<\/span> (Chem) &#8211; &#8220;Wavefunction expansions in the solid state: New approaches to reach the thermodynamic limit&#8221;<br \/>\n<span style=\"color: green;\">Daniel Cole<\/span> (Yale) &#8211; &#8220;Towards <i>ab initio<\/i> optical spectroscopy of a bacterial light-harvesting complex&#8221;<\/li>\n<li><b>November 12th:<\/b>(Tue special)<br \/>\n<span style=\"color: red;\">Kieron Burke<\/span> (University of California, Irvine) &#8211; &#8220;Failures of density functional theory for strongly correlated systems using density-matrix renormalization group&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg\/burke_abstract.txt\">abstract<\/a>], [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/burke_nov13.pdf\">slides<\/a>]<\/li>\n<li><b>November 13th :<\/b><br \/>\n<span style=\"color: red;\">Niccolo Corsini<\/span> (Imperial) &#8211; &#8220;Pressure-induced structural transformations in nanomaterials: a linear-scaling DFT investigation&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/corsini_nov13.pdf\">slides<\/a>]<br \/>\n<span style=\"color: green;\">Alan Nichol<\/span> (Eng) &#8211; &#8220;Intra- and intermolecular potential energy surfaces derived from <i>ab initio<\/i> data by machine learning&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg\/nichol_abstract.txt\">abstract<\/a>]<\/li>\n<li><b>November 27th :<\/b><br \/>\n<span style=\"color: red;\">Rob Bell<\/span> (TCM) &#8211; &#8220;Momentum-resonant tunnelling in carbon nanotube networks&#8221;<br \/>\n<span style=\"color: green;\">Pascal Bugnion<\/span> (TCM) &#8211; &#8220;Pseudopotentials for cold atoms&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg\/bugnion_abstract_nov13.txt\">abstract<\/a>], [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/bugnion_nov13.pdf\">slides<\/a>]<\/li>\n<li><b>December 4th :<\/b><br \/>\n<span style=\"color: red;\">Letif Mones<\/span> (Eng) &#8211; &#8220;A new extension of QM\/MM methods: the adaptive buffered-force QM\/MM method&#8221;<\/li>\n<\/ul>\n<p><center><b>2012<\/b><\/center><\/p>\n<ul>\n<li><b>January 18th :<\/b><br \/>\n<span style=\"color: red;\">Shane Lawrence<\/span> (Earth Sciences) &#8211; &#8220;Absorption energy decay rates show peptide phosphate bonding structures.&#8221;<br \/>\n<span style=\"color: green;\">Mike Towler<\/span> (TCM) &#8211; &#8220;Perfect parallel scaling for quantum Monte Carlo on hundreds of thousands of cores&#8221; [<a href=\"https:\/\/casinoqmc.net\/talks\/towler_parallel_scaling.pdf\">slides<\/a>]<\/li>\n<li><b>February 1st :<br \/>\n<\/b><span style=\"color: red;\">Basil Hiley <\/span>(Birkbeck) &#8211; &#8220;Weak measurements: Wigner-Moyal and Bohm in a new light?&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg\/basil_abstract.pdf\">abstract<\/a>, <a href=\"https:\/\/casinoqmc.net\/esdg_slides\/hiley_weak_measurements.pdf\">slides<\/a>]<\/li>\n<li><b>February 15th :<\/b><br \/>\n<span style=\"color: red;\">James Shepherd<\/span> (CUC3) &#8211; &#8220;Convergence of wave function expansions using a plane wave basis: from the homogeneous electron gas to the solid state&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/shepherd_feb2012.pdf\">slides<\/a>]<br \/>\n<span style=\"color: green;\">Gareth Conduit<\/span> (TCM) &#8211; &#8220;Cold atoms in a spin&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/conduit_feb2012.pdf\">slides<\/a>]<br \/>\n<span style=\"color: green;\">Mike Towler<\/span> (TCM) &#8211; &#8220;A brief discussion about weak measurements&#8221; [<a href=\"https:\/\/casinoqmc.net\/talks\/towler_weak_measurements.pdf\">slides<\/a>]<\/li>\n<li><b>February 29th :<br \/>\n<\/b><span style=\"color: red;\">Jacqui Cole<\/span>(Structure and Dynamics) &#8211; &#8220;Materials discovery: the systematic prediction of new classes of organic non-linear optical materials&#8221;<br \/>\n<span style=\"color: green;\">Daniel Cole<\/span>(TCM) &#8211; &#8220;Ligand discrimination in myoglobin from linear-scaling DFT+U&#8221;<\/li>\n<li><b>March 14th :<\/b><br \/>\n<span style=\"color: red;\">Mike Gillan<\/span> (UCL) &#8211; &#8220;Water clusters, ice and liquid: improving <i>ab initio<\/i> energetics&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg\/gillan_abstract.pdf\">abstract<\/a>]<br \/>\n<span style=\"color: green;\">Matthew Lyle<\/span> (TCM) &#8211; &#8220;New bulk phases of alumina from random searches&#8221;<br \/>\n<span style=\"color: green;\">Letif Mones<\/span> (Eng) &#8211; &#8220;General vs. geometrical reaction coordinates on QM and QM\/MM surfaces&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/mones_mar2012.pdf\">slides<\/a>]<\/li>\n<\/ul>\n<hr \/>\n<ul>\n<li><b>April 25th :<\/b><br \/>\n<span style=\"color: red;\">Mike Payne<\/span> (TCM) &#8211; &#8220;The end of simulation?&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/payne_apr12.ppt\">slides<\/a>]<\/li>\n<li><b>May 9th :<\/b><br \/>\n<span style=\"color: red;\">Cedric Weber<\/span> (TCM) &#8211; &#8220;Dynamical mean-field theory applied to linear scaling density functional theory&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg\/weber_abstract.txt\">abstract<\/a>, <a href=\"https:\/\/casinoqmc.net\/esdg\/weber_may12.pdf\">slides<\/a>]<br \/>\n<span style=\"color: green;\">Pascal Bugnion<\/span> (TCM) &#8211; &#8220;Diffusion Monte Carlo, nodal surfaces and pairing functions&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg\/bugnion_abstract.txt\">abstract<\/a>, <a href=\"https:\/\/casinoqmc.net\/esdg\/bugnion_may12.pdf\">slides<\/a>]<\/li>\n<li><b>May 23rd :<\/b><br \/>\n<span style=\"color: red;\">James Kermode <\/span>(KCL) &#8220;Multiscale simulation of brittle fracture in oxides and semiconductors&#8221;<br \/>\n<span style=\"color: green;\">Greg Lever <\/span>(TCM) &#8211; &#8220;Enzyme catalysis from linear-scaling DFT: application to chorismate mutase&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg\/lever_abstract.pdf\">abstract<\/a>]<\/li>\n<li><b>May 30th :<br \/>\n<\/b><span style=\"color: green;\">Albert Bartok-Partay <\/span>(Eng) &#8211; &#8220;Gaussian Approximation Potentials at work: from silicon to water&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg\/bartokpartay_may12.pdf\">slides<\/a>]<br \/>\n<span style=\"color: red;\">Camille Aron <\/span>(Rutgers) &#8220;Strongly correlated electrons driven by an electric field&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg\/aron_abstract.txt\">abstract<\/a>, <a href=\"https:\/\/casinoqmc.net\/esdg\/aron_may12.pdf\">slides<\/a>]<\/p>\n<hr \/>\n<\/li>\n<li><b>Oct 24th :<br \/>\n<\/b><span style=\"color: red;\">Gareth Conduit <\/span>&#8211; &#8220;Cold atoms unspun&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg\/conduit_abstract.txt\">abstract<\/a>]<br \/>\n<span style=\"color: green;\">Mike Payne <\/span>&#8211; &#8220;The challenge of nanotechnology&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/payne_oct12.pdf\">slides<\/a>]<br \/>\n<span style=\"color: green;\">All new Ph.D. students <\/span>&#8211; &#8220;What I am going to do for the next 3 years&#8221;<\/li>\n<li><b>Nov 7th :<\/b> (late start: 11:15)<br \/>\n<span style=\"color: red;\">Michiel Sprik <\/span>&#8211; &#8220;Redox active species in liquid water compared to charged defects in solid oxides&#8221;<br \/>\n<span style=\"color: green;\">Alston Misquitta <\/span>&#8211; &#8220;Van der Waals interactions in acenes and C<sub>60<\/sub>&#8220;<\/li>\n<li><b>Nov 21st :<br \/>\n<\/b><span style=\"color: red;\">Thomas Stecher <\/span>&#8211; &#8220;Bayesian reconstruction of free energy profiles from umbrella samples&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/stecher_nov12.pdf\">slides<\/a>]<br \/>\n<span style=\"color: red;\">Mike Towler <\/span>&#8211; &#8220;Some ideas about QMC and molecular dynamics&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/towler_qmcmd_nov12.pdf\">slides<\/a>]<\/li>\n<li><b>Dec 5th :<br \/>\n<\/b><span style=\"color: red;\">Pablo L\u00f3pez R\u00edos <\/span>&#8211; &#8220;Orbital dependent backflow transformations&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/lopezrios_nov12.pdf\">slides<\/a>]<br \/>\n<span style=\"color: green;\">Pascal Bugnion <\/span>&#8211; &#8220;Quantum chemistry and cold atoms: insights into magnetism&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg\/bugnion_abstract_dec12.txt\">abstract<\/a>], [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/bugnion_nov12.pdf\">slides<\/a>]<\/li>\n<\/ul>\n<p><center><b>2011<\/b><\/center><\/p>\n<ul>\n<li><b>January 19th :<\/b><br \/>\n<span style=\"color: green;\">Priyanka Seth<\/span> (TCM) &#8211; &#8220;Quantum Monte Carlo study of the first row atoms and ions&#8221;<br \/>\n<span style=\"color: green;\">Gareth Griffiths <\/span>(TCM) &#8211; &#8220;The crystal structure of ammonia dihydrate II&#8221;<br \/>\n<span style=\"color: green;\">Robert Lee <\/span>(TCM) &#8211; &#8220;Oddities of QMC with the 1D electron gas&#8221;<\/li>\n<li><b>February 2nd :<\/b><br \/>\n<span style=\"color: red;\">Mikhail Kibalchenko <\/span>(TCM) &#8211; &#8220;Structural composition of GeSe<sub>2<\/sub> and GeSe<sub>4<\/sub> glasses&#8221;<br \/>\n<span style=\"color: green;\">James Shepherd<\/span> (CUC3) &#8211; &#8220;A Full Configuration Interaction quantum Monte Carlo study of the uniform electron gas&#8221;<\/li>\n<li><b>February 16th :<\/b><br \/>\n<span style=\"color: red;\">Jacqui Cole <\/span>(Structure and Dynamics) &#8211; &#8220;Distinction of disorder, classical and quantum vibrational contributions to atomic mean-square amplitudes in dielectric pentachloronitrobenzene&#8221;<br \/>\n<span style=\"color: green;\">Anthony Phillips <\/span>(Structure and Dynamics) &#8211; &#8220;Guest desorption and rearrangement in a metal-cyanide framework&#8221;<\/li>\n<li><b>March 2nd :<\/b><br \/>\n<span style=\"color: red;\">Andrew Morris <\/span>(UCL) &#8211; &#8220;Materials design using <i>ab initio<\/i> random structure searching&#8221;<\/li>\n<li><b>March 16th :<\/b><br \/>\n<span style=\"color: red;\">Gareth Conduit<\/span> (TCM) &#8211; &#8220;An <i>ab initio<\/i> study of the Little-Parks effect&#8221;<br \/>\n<span style=\"color: green;\">Danny Cole<\/span> (TCM) &#8211; &#8220;Free energy calculations with ONETEP: the pKa of phenol&#8221;<\/li>\n<\/ul>\n<hr \/>\n<ul>\n<li><b>May 11th:<\/b><br \/>\n<span style=\"color: red;\">Cedric Weber <\/span>(TCM) &#8211; &#8220;Computational studies of realistic multiband models of the copper oxides&#8221;<br \/>\n<span style=\"color: green;\">Shane Lawrence<\/span> (Earth Sciences) &#8211; &#8220;The equilibrium of energy levels in phosphorous linkages&#8221;<\/li>\n<li><b>May 25th:<\/b><br \/>\n<span style=\"color: red;\">Jacqui Cole <\/span>(Structure and Dynamics) &#8211; &#8220;Distinction of disorder, classical and quantum vibrational contributions to atomic mean-square amplitudes in dielectric pentachloronitrobenzene&#8221;<\/li>\n<li><b>June 8th:<\/b><br \/>\n<span style=\"color: red;\">Alston Misquitta <\/span>(TCM) &#8211; &#8220;A mysterious talk whose title was not recorded for some reason&#8221;<\/li>\n<\/ul>\n<p><center><b>2010<\/b><\/center><\/p>\n<ul>\n<li><b>January 13th :<\/b><br \/>\n<span style=\"color: red;\">Mike Towler <\/span>(TCM) &#8211; &#8220;Exchange, antisymmetry, and Pauli repulsion&#8221; [<a href=\"https:\/\/casinoqmc.net\/PWT\/lectures\/towler_pauli.pdf\">slides<\/a>]<br \/>\n<span style=\"color: green;\">Emilio Artacho<\/span> (Earth Sciences) &#8211; &#8220;Textures of the polarisation field in ferroelectric nanowires&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/artacho130110.pdf\">slides<\/a>]<\/li>\n<li><b>January 27th :<\/b><br \/>\n<span style=\"color: green;\">Neil Drummond <\/span>(TCM) &#8211; &#8220;First-principles study of a positron immersed in an electron gas&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/drummond270110.pdf\">slides<\/a>]<br \/>\n<span style=\"color: green;\">Mike Payne <\/span>(TCM) &#8211; &#8220;Open Innovation &#8211; the future of scientific software engineering?&#8221;<\/li>\n<li><b>February 10th :<\/b><br \/>\n<span style=\"color: red;\">Mike Towler<\/span> (TCM) &#8211; &#8220;Dynamical relaxation to quantum equilibrium&#8221; [<a href=\"https:\/\/casinoqmc.net\/raw_movie.gif\">video<\/a>]<br \/>\n<span style=\"color: green;\">Hatem Helal<\/span> (TCM) &#8211; &#8220;Multigrid method for density functional theory&#8221;<\/li>\n<li><b>February 24th :<\/b><br \/>\n<span style=\"color: red;\">Alston Misquitta <\/span>(TCM) &#8211; &#8220;Anomalous dispersion interactions between semiconducting wires&#8221;<br \/>\n<span style=\"color: green;\">Gabor Csanyi<\/span> (Eng) &#8211; &#8220;Matching models across length scales&#8221;<\/li>\n<li><b>March 10th :<\/b><br \/>\n<span style=\"color: red;\">Danny Cole <\/span>(TCM) &#8211; &#8220;Protein binding affinities from first principles&#8221;<br \/>\n<span style=\"color: green;\">Martin Korth<\/span> (TCM) &#8211; &#8220;DFT trial wave functions for molecular QMC calculations&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/korth100310.pdf\">slides<\/a>]<\/li>\n<\/ul>\n<hr \/>\n<ul>\n<li><b>April 21st :<\/b><br \/>\n<span style=\"color: green;\">Andrew Morris <\/span>(UCL) &#8211; &#8220;Optimising stoichiometries using <i>ab initio<\/i> random structure searching&#8221;<br \/>\n<span style=\"color: green;\">Duck Young Kim<\/span> (TCM) &#8211; &#8220;Pressure-induced metallisation \/ superconductivity of hydrogen-dominant materials&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/kim210410.pdf\">slides<\/a>]<\/li>\n<li><b>May 5th :<\/b><br \/>\n<span style=\"color: green;\">Ali Alavi <\/span>(CUC3) &#8211; &#8220;QMC in Slater determinant space&#8221;<br \/>\n<span style=\"color: green;\">Roger Haydock <\/span>(TCM\/Oregon) &#8211; &#8220;Non-Hamiltonian quantum mechanics: some simple ideas&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/haydock050510.pdf\">slides<\/a>]<br \/>\n<span style=\"color: green;\">Mark Robinson<\/span> (TCM) &#8211; &#8220;Dynamical effects in <i>ab initio<\/i> NMR calculations&#8221;<\/li>\n<li><b>May 19th :<\/b><br \/>\n<span style=\"color: red;\">Lydia Nemec<\/span> (TCM\/Regensburg) &#8211; &#8220;Lattice dynamics of mercury (II) iodide&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/nemec190510.pdf\">slides<\/a>]<br \/>\n<span style=\"color: green;\">Anthony Phillips <\/span>(TCM\/SMF) &#8211; &#8220;DFT mapping of the reaction cavity in photolinkage isomerism complexes&#8221;<\/li>\n<li><b>June 2nd :<\/b><br \/>\n<span style=\"color: red;\">Pablo L\u00f3pez R\u00edos <\/span>(TCM) &#8211; &#8220;VMC sampling efficiency&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/lopezrios020610.pdf\">slides<\/a>]<br \/>\n<span style=\"color: green;\">Mikhail Kibalchenko <\/span>(TCM) &#8211; &#8220;Structural assignments of NMR chemical shifts in Ge<sub>x<\/sub>Se<sub>1-x<\/sub> glasses through first-principles calculations for GeSe<sub>2<\/sub>, Ge<sub>4<\/sub>Se<sub>9<\/sub>, and GeSe crystals&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/kibalchenko020610.pdf\">slides<\/a>]<\/li>\n<li><b>June 16th :<\/b><br \/>\n<span style=\"color: red;\">Robert Lee <\/span>(TCM) &#8211; &#8220;Statistical errors and application to QMC&#8221;<br \/>\n<span style=\"color: #008000;\">Mikhail Kibalchenko<\/span> (TCM) &#8211; &#8220;Distinguishing weak hydrogen bonding with NMR&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/kibalchenko160610-1.pdf\">slides<\/a>]<\/li>\n<\/ul>\n<hr \/>\n<ul>\n<li><b>October 6th :<\/b><br \/>\n<span style=\"color: red;\">Wojciech Szlachta<\/span> (TCM) &#8211; &#8220;Gaussian Approximation Potential for metals&#8221;<br \/>\n<span style=\"color: green;\">Gihan Weerasinghe<\/span> (TCM) &#8211; &#8220;High Pressure Random Structure Searching on the Fe-C System&#8221;<\/li>\n<li><b>October 13th :<\/b><br \/>\n<span style=\"color: red;\">Graeme Watson<\/span> (TCM) &#8211; &#8220;Modelling Cu(I) based p-type semiconducting oxides&#8221;<\/li>\n<li><b>October 20th :<\/b><br \/>\n<span style=\"color: red;\">Shane Lawrence<\/span> (Earth Sciences) &#8211; &#8220;The ionic states of combinatorial phosphorous&#8221;<br \/>\n<span style=\"color: green;\">William Belfield <\/span>(TCM) &#8211; &#8220;Modelling conformational changes of proteins&#8221;<\/li>\n<li><b>November 3rd :<\/b><br \/>\n<span style=\"color: red;\">Richard Needs<\/span> (TCM) &#8211; &#8220;The electride story continued&#8221;<br \/>\n<span style=\"color: green;\">Chris Pickard<\/span> (TCM) &#8211; &#8220;Random search &#8211; lessons from model potentials&#8221;<\/li>\n<li><b>November 17th :<\/b><br \/>\n<span style=\"color: red;\">David O&#8217;Regan<\/span> (TCM) &#8211; &#8220;Accelerating linear-scaling DFT: Differential geometry meets electronic structure theory&#8221;<br \/>\n<span style=\"color: green;\">Csilla Varnai<\/span> (Eng) &#8211; &#8220;Adaptive QM\/MM simulations for reactions in solution&#8221;<\/li>\n<li><b>December 1st :<\/b><br \/>\n<span style=\"color: red;\">Fedor Naumkin<\/span> (U. Ontario) &#8211; &#8220;Trapping, linking and encapsulating molecules in metal-based complexes and cluster cages&#8221;<br \/>\n<span style=\"color: green;\">Louis Lee <\/span>(TCM) &#8211; &#8220;Molecular doping of graphene&#8221;<\/li>\n<\/ul>\n<p><center><b>2009<\/b><\/center><\/p>\n<ul>\n<li><b>January 14th :<\/b><br \/>\n<span style=\"color: red;\">Norbert Nemec<\/span> (TCM) &#8211; &#8220;All-electron quantum Monte Carlo using Slater-type orbitals&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/nemec140109.pdf\">slides<\/a>]<br \/>\n<span style=\"color: green;\">Mike Payne <\/span>(TCM) &#8211; &#8220;Coming soon to the HPCS..&#8221;<\/li>\n<li><b>January 28th :<\/b><br \/>\n<span style=\"color: red;\">Alston Misquitta <\/span>(TCM) &#8211; &#8220;Intermolecular interactions using perturbation theory&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/misquitta280109.pdf\">slides<\/a>]<\/li>\n<li><b>February 11th :<\/b><br \/>\n<span style=\"color: green;\">Felipe Cervantes Sodi<\/span> (Eng) &#8211; &#8220;Dynamics of solid catalytic particles during carbon nanotube growth&#8221;<br \/>\n<span style=\"color: green;\">Emilio Artacho<\/span> (Earth Sciences) &#8211; &#8220;Liquid argon from first principles, a suicidal choice of project&#8221;<\/li>\n<li><b>February 18th :<\/b><br \/>\n<span style=\"color: red;\">Phil Hasnip<\/span> (U. York) &#8211; &#8220;Accelerating large DFT calculations using auxiliary density functionals&#8221;<\/li>\n<li><b>February 25th :<\/b><br \/>\n<span style=\"color: red;\">Gareth Conduit <\/span>(TCM) &#8211; &#8220;Quantum critical itinerant ferromagnetism&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/conduit250209.pdf\">slides<\/a>]<br \/>\n<span style=\"color: green;\">Gabor Csanyi <\/span>(Eng) &#8211; &#8220;A Gaussian approximation potential for metals&#8221;<\/li>\n<li><b>March 11th :<\/b><br \/>\n<span style=\"color: red;\">Andrew Morris <\/span>(TCM) &#8211; &#8220;BEC-BCS crossover in ultracold atoms using quantum Monte Carlo (2 years later&#8230;)&#8221;<br \/>\n<span style=\"color: green;\">Danny Cole <\/span>(TCM) &#8211; &#8220;ONETEP-PBSA: Application to G-quadruplex DNA stability&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/cole110309.pdf\">slides<\/a>]<\/li>\n<\/ul>\n<hr \/>\n<ul>\n<li><b>April 22nd :<\/b><br \/>\n<span style=\"color: red;\">Neil Drummond<\/span> (TCM) &#8211; &#8220;Quasiparticle effective mass of the two-dimensional homogeneous electron gas&#8221;<br \/>\n<span style=\"color: green;\">Marialore Sulpizi<\/span> (CUC3) &#8211; &#8220;Surface acidity from first principles: the water-quartz interface&#8221;<\/li>\n<li><b>May 20th :<\/b><br \/>\n<span style=\"color: red;\">Albert Bartok-Partay <\/span>(TCM) &#8211; &#8220;Bridging the gap: Gaussian Approximation Potential&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/bartokpartay200509.pdf\">slides<\/a>]<br \/>\n<span style=\"color: green;\">Mark Robinson<\/span> (TCM) &#8211; &#8220;First-principles study of a quasicrystalline molecular material&#8221;<\/li>\n<li><b>June 3rd :<\/b><br \/>\n<span style=\"color: red;\">Nick Hine <\/span>(TCM) &#8211; &#8220;Bulk diffusion in alumina: solving the corundum conundrum&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/hine030609.pdf\">slides<\/a>]<br \/>\n<span style=\"color: green;\">Ali Alavi <\/span>(CUC3) &#8211; &#8220;Game of Life in Slater determinant space&#8221;<\/li>\n<li><b>June 10th :<\/b><br \/>\n<span style=\"color: red;\">Norbert Nemec<\/span> (TCM) &#8211; &#8220;Diffusion Monte Carlo: exponentially inefficient for large systems?&#8221;<br \/>\n<span style=\"color: green;\">Bohshiang Jong <\/span>(TCM) &#8211; &#8220;Localisation tensor&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/jong170609.pdf\">slides<\/a>]<\/li>\n<\/ul>\n<hr \/>\n<ul>\n<li><b>October 7th :<\/b><br \/>\n<span style=\"color: red;\">Pablo L\u00f3pez R\u00edos <\/span>(TCM) &#8211; &#8220;A general backflow transformation&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/lopezrios071009.pdf\">slides<\/a>]<br \/>\n<span style=\"color: green;\">Martin Dove <\/span>(Earth Sciences) &#8211; &#8220;Understanding anomalous thermal expansion and negative thermal expansion&#8221;<\/li>\n<li><b>October 21st :<\/b><br \/>\n<span style=\"color: green;\">Robert Lee<\/span> (TCM) &#8211; &#8220;QMC and the 1D electron gas&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/lee211009.pdf\">slides<\/a>]<br \/>\n<span style=\"color: green;\">Roger Haydock <\/span>(TCM\/Oregon) &#8211; &#8220;Some ideas for calculating phase diagrams for interacting electrons&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/haydock211009.pdf\">slides<\/a>]<br \/>\n<span style=\"color: green;\">William Belfield <\/span>(TCM) &#8211; &#8220;Modelling proteins using coarse-grained techniques&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/belfield211009.pdf\">slides<\/a>]<\/li>\n<li><b>November 4th :<\/b><br \/>\n<span style=\"color: red;\">Richard Needs<\/span> (TCM) &#8211; &#8220;More random results from structure searching&#8221;<br \/>\n<span style=\"color: green;\">Edmund Kunji <\/span>(MRC Mitochondrial Biology Unit) &#8211; &#8220;The transport mechanism of mitochondrial carriers based on an analysis of symmetry&#8221;<\/li>\n<li><b>November 18th :<\/b><br \/>\n<span style=\"color: green;\">David O&#8217;Regan<\/span> (TCM) &#8211; &#8220;Self-consistent treatment of local correlation effects in magnetic nanostructures with ONETEP&#8221;<br \/>\n<span style=\"color: green;\">Csilla Varnai <\/span>(Eng) &#8211; &#8220;An adaptive QM\/MM molecular dynamics scheme for reactions in solution&#8221;<br \/>\n<span style=\"color: green;\">Priyanka Seth <\/span>(TCM) &#8211; &#8220;QMC studies of first row atoms and ions&#8221;<\/li>\n<li><b>December 2nd :<\/b><br \/>\n<span style=\"color: green;\">Norbert Nemec <\/span>(TCM) &#8211; &#8220;Error cancellation in atomisation and chemical-reaction energies&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/nemec021209.pdf\">slides<\/a>]<br \/>\n<span style=\"color: green;\">Mikhail Kibalchenko&nbsp; <\/span>(TCM) &#8211; &#8220;First-principles NMR study for Ge-O-Ge angle in vitreous GeO<sub>2<\/sub>&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/kibalchenko021209.pdf\">slides<\/a>]<br \/>\n<span style=\"color: green;\">Gareth Griffiths <\/span>(TCM) &#8211; &#8220;Post-Cotunnite phase of TeO2&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/griffiths021209.pdf\">slides<\/a>]<\/li>\n<\/ul>\n<p><center><b>2008<\/b><\/center><\/p>\n<ul>\n<li><b>January 16th :<\/b><br \/>\n<span style=\"color: green;\">Gareth Conduit<\/span> (TCM) &#8211; &#8220;FFLO instability in 2D atomic gases&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/conduit160108.pdf\">slides <\/a>(PDF)]<br \/>\n<span style=\"color: green;\">Alexander Badinski<\/span> (TCM) &#8211; &#8220;Nodal Pulay terms for accurate diffusion Monte Carlo forces&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/badinski160108.pdf\">slides<\/a> (PDF)]<br \/>\n<span style=\"color: green;\">Mike Payne<\/span> (TCM) &#8211; &#8220;Some myths about access to and charges for the Cambridge High Performance Computing Service (HPCS)&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/payne160108.ppt\">slides <\/a>(PPT)]<\/li>\n<li><b>January 30th :<\/b><br \/>\n<span style=\"color: green;\">Charlotte Phillips<\/span> (MSM) &#8211; &#8220;The early stages of polar ZnO growth on Ag(111)&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/phillips300108.ppt\">slides <\/a>(PPT)]<br \/>\n<span style=\"color: red;\">Emilio Artacho<\/span> (ES) &#8211; &#8220;Electronic stopping power of ions in insulators as calculated by TD-DFT&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/artacho300108.ppt\">slides<\/a> (PPT)]<\/li>\n<li><b>February 13th :<\/b><br \/>\n<span style=\"color: green;\">G\u00e1bor Cs\u00e1nyi<\/span> (Eng) &#8211; &#8220;Configurational phase space sampling: all you ever wanted to know about atoms&#8221;<br \/>\n<span style=\"color: green;\">Kat Austen<\/span> (ES) &#8211; &#8220;Electrostatic versus polarisation effects in the adsorption of aromatic molecules on an insulating hydrophobic surface&#8221;<br \/>\n<span style=\"color: green;\">Neil Drummond<\/span> (TCM) &#8211; &#8220;Zero-temperature phase diagram of the 2D homogeneous electron gas&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/drummond130208.pdf\">slides <\/a>(PDF)]<\/li>\n<li><b>February 27th :<\/b><br \/>\n<span style=\"color: red;\">John Trail<\/span> (TCM) &#8211; &#8220;Optimum sampling in quantum Monte Carlo&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/trail270208.pdf\">slides <\/a>(PDF)]<\/li>\n<li><b>March 12th :<\/b><br \/>\n<span style=\"color: red;\">Danny Cole<\/span> (TCM) &#8211; &#8220;Molecular dynamics simulations of protein-surface interactions&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/cole120308.pdf\">slides<\/a> (PDF)]<br \/>\n<span style=\"color: green;\">David Gunn<\/span> (CUC3) &#8211; &#8220;Adsorbate influence on the magnetism of ultrathin Co\/Cu systems&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/gunn120308.ppt\">slides <\/a>(PPT)]<\/li>\n<\/ul>\n<hr \/>\n<ul>\n<li><b>April 23rd :<\/b><br \/>\n<span style=\"color: red;\">Richard Needs <\/span>(TCM) &#8211; &#8220;<i>Ex nihilo<\/i> determination of structures by random searching&#8221;<br \/>\n<span style=\"color: green;\">Albert Bartok-Partay<\/span> (TCM) &#8211; &#8220;Novel approach for parametrisation of classical potentials&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/bartokpartay230408.pdf\">slides<\/a> (PDF)]<\/li>\n<li><b>May 7th :<\/b><br \/>\n<span style=\"color: green;\">Marialore Sulpizi <\/span>(CUC3) &#8211; &#8220;Acidity constants from vertical energy gaps: a DFT-based<br \/>\nmolecular dynamics implementation.&#8221;<br \/>\n<span style=\"color: green;\">Ali Alavi<\/span> (CUC3) &#8211; &#8220;Alternative treatment of the singularity in the exact exchange energy of periodic systems&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/alavi070508.pdf\">slides<\/a> (PDF)]<\/li>\n<li><b>May 21st :<\/b><br \/>\n<span style=\"color: green;\">Steven Winfield<\/span> (TCM) &#8211; &#8220;An adaptive Langevin thermostat for non-equilibrium molecular dynamics simulations&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/winfield210508.pdf\">slides<\/a> (PDF)]<br \/>\n<span style=\"color: green;\">Andrew Morris<\/span> (TCM) &#8211; &#8220;Defects in semiconductors using random structure searching&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/morris210508.pdf\">slides <\/a>(PDF)]<br \/>\n<span style=\"color: green;\">Sebastian Ahnert<\/span> (TCM) &#8211; &#8220;Self-assembly and complexity&#8221;<\/li>\n<li><b>June 4th :<\/b><br \/>\n<span style=\"color: red;\">Mike Towler<\/span> (TCM) &#8211; &#8220;Another look at pilot wave theory&#8221;<\/li>\n<li><b>June 18th :<\/b><br \/>\n<span style=\"color: red;\">Jonathan Yates<\/span> (TCM) &#8211; &#8220;Atomic espionage: J-resolved NMR spectroscopy&#8221;<\/li>\n<li><b>July 16th :<\/b><br \/>\n<span style=\"color: red;\">Michael Moseler <\/span>(Fraunhofer-Institut fuer Werkstoffmechanik) &#8211; &#8220;Modeling the oxidation of supported clusters in nanocatalysis and nanotribology by density functional theory&#8221;<\/li>\n<\/ul>\n<hr \/>\n<ul>\n<li><b>October 8th :<\/b><br \/>\n<span style=\"color: green;\">Stefano Piscanec <\/span>(Eng) &#8211; &#8220;Phonon renormalisation and electron-phonon coupling in doped single- and bi-layer graphene&#8221;<br \/>\n<span style=\"color: green;\">Graham Spink <\/span>(TCM) &#8211; &#8220;A QMC study of the homogeneous electron gas&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/spink081008.ppt\">slides<\/a>]<br \/>\n<span style=\"color: green;\">Hatem Helal <\/span>(TCM) &#8211; &#8220;Minimal parameter implicit solvent model for electronic structure calculations&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/helal081008.pdf\">slides<\/a>]<\/li>\n<li><b>October 22nd :<\/b><br \/>\n<span style=\"color: green;\">Mark Robinson<\/span> (TCM) &#8211; &#8220;Determining the atomic structure of an amyloid fibril&#8221;<br \/>\n<span style=\"color: green;\">Robert Lee<\/span> (TCM) &#8211; &#8220;QMC calculations on biexcitons in bilayer systems&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/lee221008.pdf\">slides<\/a>]<br \/>\n<span style=\"color: green;\">Danny Cole <\/span>(TCM) &#8211; &#8220;What I did on my summer holidays: graphene-based solution gate FETs as pH sensors&#8221;<\/li>\n<li><b>5th November :<\/b><br \/>\n<span style=\"color: red;\">Pablo L\u00f3pez R\u00edos<\/span> (TCM) &#8211; &#8220;A general Jastrow factor&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/lopezrios051108.pdf\">slides<\/a>]<br \/>\n<span style=\"color: green;\">Shyong Chen<\/span> (TCM) &#8211; &#8220;Band-resolved analysis of linear and nonlinear optical properties&#8221;<\/li>\n<li><b>19th November :<\/b><br \/>\n<span style=\"color: green;\">Mikhail Kibalchenko<\/span> (TCM) &#8211; &#8220;Currents in carbon nanotubes&#8221;<br \/>\n<span style=\"color: green;\">David O&#8217;Regan <\/span>(TCM) &#8211; &#8220;O(N) DFT+U with ONETEP &#8211; Towards a linear-scaling <i>ab initio<\/i> treatment of local correlation effects&#8221;<br \/>\n<span style=\"color: green;\">Csilla Varnai <\/span>(Eng) &#8211; &#8220;An adaptive QM\/MM molecular dynamics scheme for reactions in solutions&#8221;<br \/>\n<span style=\"color: green;\">Gianluca Savini <\/span>(U. Sussex) &#8211; &#8220;Bending modes, elastic constants and mechanical stability of graphitic systems&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/savini191108.pdf\">slides<\/a>]<\/li>\n<li><b>3rd December :<\/b><br \/>\n<span style=\"color: green;\">Mikhail Kibalchenko <\/span>(TCM) &#8211; &#8220;Empirical pseudopotentials?&#8221;<br \/>\n<span style=\"color: green;\">Anthony Phillips <\/span>(SMF) &#8211; &#8220;DFT exploration of photoinduced linkage isomers&#8221;<br \/>\n<span style=\"color: green;\">Jose Soler <\/span>(U. Madrid) &#8211; &#8220;Efficient factorisation of the nonlocal van der Waals density functional&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/soler031208.ppt\">slides<\/a>]<\/li>\n<li><b>10th December :<\/b><br \/>\n<span style=\"color: red;\">Vincent Sacksteder <\/span>(Asia Pacific Center for Theoretical Physics) &#8211; &#8220;Linear scaling algorithms: applicability, accuracy and scalable implementation&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/sacksteder101208.ppt\">slides<\/a>]<br \/>\n<span style=\"color: green;\">Matthew Foulkes <\/span>(Imperial College) &#8211; &#8220;Point defects in alumina&#8221;<\/li>\n<\/ul>\n<p><center><b>2007<\/b><\/center><\/p>\n<ul>\n<li><b>January 17th :<\/b><br \/>\n<span style=\"color: red;\">Richard Needs <\/span>(TCM) &#8211; &#8220;<i>Ex nihilo<\/i> determination of structures by random searching&#8221;<br \/>\n<span style=\"color: green;\">Emilio Artacho<\/span> (ES) &#8211; &#8220;Calculations for the (001) surface of La<sub>2\/3<\/sub>Sr<sub>1\/3<\/sub>MnO<sub>3<\/sub>&#8220;<\/li>\n<li><b>January 31st :<\/b><br \/>\n<span style=\"color: red;\">G\u00e1bor Cs\u00e1nyi<\/span> (TCM) &#8211; &#8220;Recent developments in hybrid molecular dynamics: past, present and future&#8221;<br \/>\n<span style=\"color: green;\">James Kermode<\/span> (TCM) &#8211; &#8220;Multiscale hybrid simulations of fracture&#8221;<\/li>\n<li><b>February 14th :<\/b><br \/>\n<span style=\"color: red;\">Zoltan Radnai <\/span>(TCM) &#8211; &#8220;The Overhauser instability&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/radnai140207.pdf\">slides <\/a>(PDF)]<br \/>\n<span style=\"color: green;\">Mike Payne<\/span> (TCM) &#8211; &#8220;What&#8217;s new in the Cambridge High Performance Computing Facility&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/payne140207.ppt\">slides<\/a> (PPT)]<\/li>\n<li><b>February 28th :<\/b><br \/>\n<span style=\"color: red;\">John Trail <\/span>(TCM) &#8211; &#8220;Random Estimates in QMC&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/trail280207.pdf\">slides <\/a>(PDF)]<br \/>\n<span style=\"color: green;\">Steven Winfield<\/span> (TCM) &#8211; &#8220;Taking the strain out of constraints: a generalised SHAKE and RATTLE algorithm for movable quantum regions&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/winfield280207.pdf\">slides<\/a> (PDF)]<\/li>\n<li><b>March 14th :<\/b><br \/>\n<span style=\"color: green;\">Danny Cole <\/span>(TCM) &#8211; &#8220;Development of a classical force field for the simulation of<br \/>\nsolvated proteins on oxidised and hydroxylated Si surfaces&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/cole140307.pdf\">slides <\/a>(PDF)]<br \/>\n<span style=\"color: red;\">Everyone<\/span> + <span style=\"color: red;\">Paul Calleja<\/span> (HPC service) &#8211; &#8220;Discussion about the use of HPC resources&#8221;<\/li>\n<\/ul>\n<hr \/>\n<ul>\n<li><b>April 25th :<\/b><br \/>\n<span style=\"color: green;\">Alexander Badinski<\/span> (TCM) &#8211; &#8220;Accurate forces with QMC &#8211; a new way to<br \/>\nmolecular dynamics?&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/badinski250407.pdf\">slides <\/a>(PDF)]<br \/>\n<span style=\"color: green;\">Helen Chappell<\/span> (ES) &#8211; &#8220;Making bones better &#8211; silicon and yttrium?&#8221;<br \/>\n<span style=\"color: green;\">Shangpeng Gao<\/span> (TCM) &#8211; &#8220;Core-level spectroscopy calculation based on<br \/>\nlinear-scaling density-functional theory with plane waves&#8221;<\/li>\n<li><b>May 9th :<\/b><br \/>\n<span style=\"color: green;\">Marialore Sulpizi <\/span>(CUC3) &#8211; &#8220;Calculations of redox properties: understanding short- and long-range effects in rubredoxin&#8221;<br \/>\n<span style=\"color: green;\">Matt Brown<\/span> (TCM) &#8211; &#8220;Energy minimisation in variational quantum Monte Carlo&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/brown090507.pdf\">slides <\/a>(PDF)]<br \/>\n<span style=\"color: green;\">David Gunn<\/span> (CUC3) &#8211; &#8220;Effect of gas adsorption on the magnetic and electronic properties of simple magnetic surfaces&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/gunn090507.pdf\">slides <\/a>(PDF)]<\/li>\n<li><b>May 23rd :<\/b><br \/>\n<span style=\"color: red;\">Jonathan Yates<\/span> (TCM) &#8211; &#8220;Wannier functions: <i>ab-initio<\/i> tight-binding&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/yates.pdf\">slides <\/a>(PDF)]<br \/>\n<span style=\"color: green;\">Gareth Conduit<\/span> (TCM) &#8211; &#8220;Electron gases of many flavours&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/conduit240507.pdf\">slides <\/a>(PDF)]<\/li>\n<li><b>June 6th :<\/b><br \/>\n<span style=\"color: red;\">Pablo L\u00f3pez R\u00edos <\/span>(TCM) &#8211; &#8220;QMC phase diagram of electron-hole bilayers&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/lopezrios060607.pdf\">slides<\/a> (PDF)]<br \/>\n<span style=\"color: green;\">Albert Bartok-Partay<\/span> (TCM) &#8211; &#8220;Local energies and electrostatics from DFT calculations&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/bartokpartay060607.pdf\">slides <\/a>(PDF)]<\/li>\n<li><b>June 20th :<\/b><br \/>\n<span style=\"color: green;\">Barbara Falabretti<\/span> (Eng) &#8211; &#8220;Defect levels and limits to doping in transparent conductive oxides&#8221;<br \/>\n<span style=\"color: green;\">Kat Austen<\/span> (ES) &#8211; &#8220;Application of DFT to adsorption in environmentally relevant systems&#8221;<br \/>\n<span style=\"color: green;\">Sebastian Ahnert<\/span> (TCM) &#8211; &#8220;How much DNA do we need?&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/ahnert200607.pdf\">slides <\/a>(PDF)]<\/li>\n<\/ul>\n<hr \/>\n<ul>\n<li><b>October 3rd :<\/b><br \/>\n<span style=\"color: green;\">Andrew Morris <\/span>(TCM) &#8211; &#8220;BEC-BCS crossover in cold atoms&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/morris031007.pdf\">slides <\/a>(PDF)]<br \/>\n<span style=\"color: green;\">Mikhail Kibalchenko<\/span> (TCM) &#8211; &#8220;Studying biologically relevant molecules with solid state NMR&#8221;<\/li>\n<li><b>October 17th :<\/b><br \/>\n<span style=\"color: red;\">Neil Drummond<\/span>&nbsp; (TCM) &#8211; &#8220;QMC studies of quantum nanowires and nanolayers&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/drummond171007.pdf\">slides <\/a>(PDF)]<br \/>\n<span style=\"color: green;\"> Ali Alavi<\/span> (CUC3) &#8211; &#8220;Computing electron correlation energies by counting paths&#8221;<\/li>\n<li><b>October 31st :<\/b><br \/>\n<span style=\"color: green;\">Chris Edgcombe<\/span> (SMF) &#8211; &#8220;Patterns of field electron emission from closed carbon nanotubes&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/edgcombe311007.ppt\">slides <\/a>(PPT)]<br \/>\n<span style=\"color: green;\">Shyong Chen<\/span> (TCM) &#8211; &#8220;Solving the Schr\u00f6dinger equation in parallel for large-scale systems&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/chen311007.pdf\">slides<\/a> (PDF)]<br \/>\n<span style=\"color: green;\">Hatem Helal <\/span>(TCM) &#8211; &#8220;Electronic structure calculations go for a swim&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/helal311007.pdf\">slides <\/a>(PDF)]<\/li>\n<li><b>November 14th :<\/b><br \/>\n<span style=\"color: green;\">Chris Pickard<\/span> (St. Andrews) &#8211; &#8220;Some thoughts on random structure searching&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/pickard141107.pdf\">slides <\/a>(PDF)]<br \/>\n<span style=\"color: green;\">Christian Fink<\/span> (CUC3) &#8211; &#8220;Silicon oxidation by ozone: a DFT study&#8221;<br \/>\n<span style=\"color: green;\">Stephan Hofmann<\/span> (Eng) &#8211; &#8220;In-situ observations of catalyst dynamics during carbon nanotube growth&#8221;<\/li>\n<li><b>November 28th :<\/b><br \/>\n<span style=\"color: green;\">Stefano Piscanec<\/span> (Eng) &#8211; &#8220;Interpretation of the Raman spectra of graphene and carbon nanotubes: the role of Kohn anomalies and non-adiabatic effects&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/piscanec281107.ppt\">slides<\/a> (PPT)]<br \/>\n<span style=\"color: green;\">Graham Spink<\/span> (TCM) &#8211; &#8220;A QMC study of the homogeneous electron gas&#8221;<br \/>\n<span style=\"color: green;\">Mark Robinson<\/span> (TCM) &#8211; &#8220;Applications of spherical waves in ONETEP&#8221;<\/li>\n<\/ul>\n<p><center><b>2006<\/b><\/center><center><\/center><center><em>No ESDG meetings were held in 2006.<\/em><\/center><center><\/center><center><b>2005<\/b><\/center><\/p>\n<ul>\n<li><b>April 27th :<\/b><br \/>\n<span style=\"color: red;\">Mike Payne<\/span> (TCM) &#8211; &#8220;What To Do Next? A Machiavellian scheme for world domination!&#8221;<br \/>\n<span style=\"color: green;\">Arash Mostofi<\/span> (TCM) &#8211; &#8220;Turn up and you could win a crate of beer!&#8221;<\/li>\n<li><b>May 4th :<\/b><br \/>\n<span style=\"color: red;\">G\u00e1bor Cs\u00e1nyi<\/span> (TCM) &#8211; &#8220;Quantum mechanics is mostly local after all&#8221;<br \/>\n<span style=\"color: green;\">Idoia Garcia de Gurtubay<\/span> (TCM) &#8211; &#8220;How long do excited electrons live? Relaxation of hot electrons in noble metals&#8221; [<a href=\"https:\/\/casinoqmc.net\/downloads\/idoia_esdg_may2005.pdf\">slides <\/a>(PDF)]<\/li>\n<li><b>May 11th :<\/b><br \/>\n<span style=\"color: red;\">Ali Alavi<\/span> (CUC3) &#8211; &#8220;Quantum Monte Carlo in antisymmetric spaces&#8221;<br \/>\n<span style=\"color: green;\">Peter Haynes<\/span> (TCM) &#8211; &#8220;ONETEP update: recent results on periodic systems&#8221;<\/li>\n<li><b>May 18th :<\/b><br \/>\n<span style=\"color: red;\">Emilio Artacho<\/span> (ES) &#8211; &#8220;Calculating electronic stopping power on moving ions in<br \/>\ninsulators, with TD-DFT&#8221;<br \/>\n<span style=\"color: green;\">Mike Towler<\/span> (TCM) &#8211; &#8220;The Towler Institute Exploration Society&#8221; [<a href=\"https:\/\/casinoqmc.net\/downloads\/tti_exploration_society.pdf\">slides<\/a> (PDF)]<\/li>\n<li><b>May 25th :<\/b><br \/>\n<span style=\"color: red;\">Zhipan Liu<\/span> (CUC3) &#8220;Towards the catalyst design from first-principles: evolution of<br \/>\ngold-based catalysts&#8221;<br \/>\n<span style=\"color: green;\">Alexandra Anghel<\/span> (DAMTP) &#8211; &#8220;Spatio-temporal chaos and pattern formation in chemical reactions&#8221;<\/li>\n<li><b>June 1st :<\/b><br \/>\n<span style=\"color: red;\">Pablo L\u00f3pez R\u00edos<\/span> (TCM) &#8211; &#8220;Backflow corrections in QMC &#8211; going beyond the Slater-Jastrow wave function in real systems&#8221;<br \/>\n<span style=\"color: green;\">Justin Toh<\/span> (CUC3) &#8211; &#8220;Diagonalisation methods in plane wave DFT not beginning with <i>Conj<\/i> or ending with <i>ents<\/i>&#8220;<\/li>\n<li><b>June 8th :<\/b><br \/>\n<span style=\"color: red;\">Joost VandeVondele<\/span> (CUC3) &#8211; &#8220;A self-interaction-corrected density functional method applied to <i>ab initio<\/i> molecular dynamics simulations of doublet radicals in solution&#8221;<br \/>\n<span style=\"color: green;\">Helen Chappell<\/span> (MSM) &#8211; &#8220;NMR and the hydroxyapatite surface&#8221;<\/li>\n<li><b>June 15th :<\/b><br \/>\n<span style=\"color: red;\">Lucio Colombi Ciacchi<\/span> (TCM) &#8211; &#8220;Piezochemistry of wet silicon surfaces &#8211; an introduction&#8221;<\/li>\n<li><b>June 22nd :<\/b><br \/>\n<span style=\"color: red;\">Richard Needs<\/span> (TCM) &#8211; &#8220;A positron in the electron gas&#8221;<br \/>\n<span style=\"color: green;\">Zheshuai Lin<\/span> (TCM) &#8211; &#8220;The origin of visible light photocatalytic activity of nitrogen-doped and oxygen-deficient anatase TiO<sub>2<\/sub>&#8221; [<a href=\"http:\/\/csainoqmc.net\/downloads\/lin_tio2.pdf\">slides<\/a> (PDF)]<\/li>\n<li><b>June 29th :<\/b><br \/>\n<span style=\"color: red;\">Andriy Nevidomskyy<\/span> (TCM) &#8211; &#8220;Superconductivity in graphite intercalated compounds&#8221;<br \/>\n<span style=\"color: green;\">Alex Thom<\/span> (CUC3) &#8211; &#8220;Cake: an empirical approach&#8221;<\/li>\n<li><b>July 20th :<\/b><br \/>\n<span style=\"color: red;\">Dave Bowler<\/span> (UCL) &#8211; &#8220;Using density matrices to extend standard electronic structure<br \/>\ncalculations: O(<i>N<\/i>) and beyond Ehrenfest&#8221;<br \/>\n<span style=\"color: green;\">Shafqat Hussain Shah<\/span> (MSM) &#8211; &#8220;My research plan&#8221;<\/li>\n<li><b>July 27th :<\/b><br \/>\n<span style=\"color: red;\">Sebastian Ahnert<\/span> (TCM) &#8211; &#8220;Gaussian processes in molecular dynamics&#8221; [<a href=\"https:\/\/casinoqmc.net\/downloads\/ahnert3.pdf\">slides<\/a> (PDF)]<\/li>\n<li><b>August 3rd :<\/b><br \/>\n<span style=\"color: red;\">Ryo Maezono<\/span> (Tsukuba) &#8211; &#8220;The fragment method in quantum Monte Carlo&#8221; [<a href=\"https:\/\/casinoqmc.net\/downloads\/rmaezono.ppt\">slides<\/a><br \/>\n(PPT)]<br \/>\n<span style=\"color: green;\">Jonathan Yates<\/span> (TCM) &#8211; &#8220;Wannier functions in silicon&#8221;<\/li>\n<li><b>August 10th :<\/b><br \/>\n<span style=\"color: red;\">Glenn Jones<\/span> (CUC3) &#8211; &#8220;Hydrogen bonded networks at metal surfaces: molecular<br \/>\norientation and overlayer interactions&#8221;<br \/>\n<span style=\"color: green;\">Luis Hueso<\/span> (MSM) &#8211; &#8220;Fully spin-polarized injection from manganites<br \/>\ninto carbon nanotubes&#8221;<\/li>\n<li><b>August 17th :<\/b><br \/>\n<span style=\"color: red;\">Ganapati Natarajan<\/span> (CUC3) &#8211; &#8220;Simulation of photoinduced metastabilities<br \/>\nin chalcogenide glass&#8221;<br \/>\n<span style=\"color: green;\">Neil Drummond<\/span> (TCM) &#8211; &#8220;Electron emission from carbon nanoclusters&#8221; [<a href=\"https:\/\/casinoqmc.net\/downloads\/drummond_diamondoids_esdg.pdf\">slides<\/a><br \/>\n(PDF)]<\/li>\n<li><b>August 24th :<\/b><br \/>\n<span style=\"color: red;\">Abi Graham<\/span> (Semiconductor Physics) &#8211; &#8220;New interaction effects in semiconductor<br \/>\nquantum wires&#8221;<\/li>\n<li><b>August 31st :<\/b><br \/>\n<span style=\"color: red;\">Matthew Dyer<\/span> (CUC3) &#8211; &#8220;Diffusion of light particles through a 1D potential coupled<br \/>\nto a harmonic oscillator&#8221;<\/li>\n<li><b>September 28th :<\/b><br \/>\n<span style=\"color: red;\">Matt Probert <\/span>(York) &#8211; &#8220;A genetic algorithm for structural optimisation in periodic<br \/>\nsystems (or, how to breed a better structure)&#8221;<\/li>\n<li><b>October 12th :<\/b><br \/>\n<span style=\"color: green;\">Mike Towler<\/span> (TCM) &#8211; &#8220;Introduction to the ESDG&#8221;<br \/>\n<span style=\"color: red;\">Peter Haynes<\/span> (TCM) &#8211; &#8220;Introducing ONETEP: linear scaling DFT with plane waves&#8221;<br \/>\n<span style=\"color: green;\">Mike Towler<\/span> (TCM) &#8211; &#8220;Summer at the TTI, the Battle of Tofrek, and Victorian sunglasses&#8221; [<a href=\"http:\/\/www.vallico.net\/tti\/qmcitaa_05\/slideshow1\/index.html\">slideshow<\/a> (HTML)], [<a href=\"http:\/\/www.vallico.net\/tti\/stuff\/stanley_dedication.jpg\">book inscription<\/a> (JPEG)]<\/li>\n<li><b>October 26th :<\/b><br \/>\n<span style=\"color: red;\">Carlo Pierleoni<\/span> (Universit\u00e0 dell&#8217;Aquila) &#8211; &#8220;Coupled electron-ion Monte Carlo<br \/>\nstudy of high-pressure hydrogen&#8221; [<a href=\"https:\/\/casinoqmc.net\/downloads\/pierleoni_coupled_ei_mc.pdf\">slides<\/a> (PDF), <a href=\"http:\/\/arxiv.org\/abs\/physics\/0510254\">online lecture notes<\/a>]<br \/>\n<span style=\"color: green;\">Marialore Sulpizi<\/span> (CUC3) &#8211; &#8220;SIC for radicals&#8221;<\/li>\n<li><b>November 9th :<\/b><br \/>\n<span style=\"color: red;\">Neil Drummond<\/span> (TCM) &#8211; &#8220;QMC and DFT studies of solid neon&#8221; [<a href=\"https:\/\/casinoqmc.net\/downloads\/drummond_neon2.ppt\">slides<\/a> (PPT)]<br \/>\n<span style=\"color: green;\">Mike Payne<\/span> (TCM) &#8211; &#8220;Combining DFT with correlated methods&#8221;<\/li>\n<li><b>November 16th :<\/b><br \/>\n<span style=\"color: red;\">Chris Pickard<\/span> (TCM) &#8211; &#8220;Basis set adapted pseudopotentials&#8221;<br \/>\n<span style=\"color: green;\">Shangpeng Gao<\/span> (TCM) &#8211; &#8220;When theoretical simulations do not agree with experimental results&#8221;<\/li>\n<li><b>November 23rd :<\/b><br \/>\n<span style=\"color: red;\">Emilio Artacho<\/span> (ES) &#8211; &#8220;The separation of a correlated space in DMFT and related<br \/>\ntechniques&#8221;<br \/>\n<span style=\"color: green;\">Ali Alavi<\/span> (CUC3) &#8211; &#8220;How intuition can lead one astray&#8221;<\/li>\n<li><b>November 30th :<\/b><br \/>\n<span style=\"color: red;\">G\u00e1bor Cs\u00e1nyi<\/span> (TCM) &#8211; &#8220;The <i>ab initio<\/i> multiscale approach to a lightning rod&#8221;<br \/>\n<span style=\"color: green;\">Graham Spink<\/span> (TCM) &#8211; &#8220;What I am going to do for my PhD research&#8221;<br \/>\n<span style=\"color: green;\">Steve Winfield<\/span> (TCM) &#8211; &#8220;What I am going to do for my PhD research&#8221;<\/li>\n<li><b>December 7th :<\/b><br \/>\n<span style=\"color: red;\">Johann von Pezold<\/span> (MSM) &#8211; &#8220;Diffusion of Mn in GaN&#8221;<br \/>\n<span style=\"color: green;\">Pablo L\u00f3pez R\u00edos<\/span> (TCM) &#8211; &#8220;Zero-variance limit in QMC&#8221;<\/li>\n<\/ul>\n<p><center><b>2004<\/b><\/center><\/p>\n<ul>\n<li><b>May 5th :<\/b><br \/>\n<span style=\"color: red;\">Helder Domingos<\/span> (MSM) &#8211; &#8220;Strengthening nanotube bundles&#8221;<br \/>\n<span style=\"color: green;\">Chris Pickard <\/span> (TCM) &#8211; &#8220;Ultrasoft pseudopotentials?&#8221; [<a href=\"https:\/\/casinoqmc.net\/downloads\/pickard_ultrasoft.pdf\">slides<\/a> (PDF)]<br \/>\n<span style=\"color: green;\">Emilio Artacho <\/span> (ES)- &#8220;The electronic structure on-line forum&#8221;<\/li>\n<li><b>May 12th :<\/b><br \/>\n<span style=\"color: red;\">Arash Mostofi<\/span> (TCM) &#8211; &#8220;Introducing ONETEP I: linear scaling density-functional theory&#8221;<br \/>\n<span style=\"color: green;\">Neil Drummond<\/span> (TCM) &#8211; &#8220;A new Jastrow factor for quantum Monte Carlo calculations&#8221; [<a href=\"https:\/\/casinoqmc.net\/downloads\/drummond_jastrow.ps.gz\">slides<\/a> (gzipped PS)]<\/li>\n<li><b>May 19th :<\/b><br \/>\n<span style=\"color: red;\">Chris-Kriton Skylaris<\/span> (TCM) &#8211; &#8220;Introducing ONETEP II: implementation of a parallel code&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/skylaris_esdg_2004_5_19.pdf\">slides<\/a> (PDF)]<br \/>\n<span style=\"color: green;\">Jonathan Yates<\/span> (TCM) &#8211; &#8220;Core polarization&#8221;<\/li>\n<li><b>May 26th :<\/b><br \/>\n<span style=\"color: red;\">Peter Haynes<\/span> (TCM) &#8211; &#8220;Introducing ONETEP III: current challenges and potential<br \/>\napplications&#8221;<br \/>\n<span style=\"color: green;\">Zoltan Radnai<\/span> (TCM) &#8211; &#8220;Overview of Reptation Monte Carlo&#8221; [<a href=\"https:\/\/casinoqmc.net\/downloads\/radnai_rqmc.pdf\">slides<\/a> (PDF)]<\/li>\n<li><b>June 2nd :<\/b><br \/>\n<span style=\"color: red;\">William Barford<\/span> (TCM) &#8211; &#8220;Can <i>ab initio<\/i> methods be used to estimate the singlet<br \/>\nexciton fraction in light emitting polymers?&#8221; [<a href=\"https:\/\/casinoqmc.net\/downloads\/barford_excitons.ppt\">slides<\/a> (PPT)]<br \/>\n<span style=\"color: green;\">Alex Thom<\/span> (CUC3) &#8211; &#8220;A diagrammatic approach to electronic correlation energies&#8221;<\/li>\n<li><b>June 9th :<\/b><br \/>\n<span style=\"color: red;\">Stephen Jenkins<\/span> (CUC3) &#8211; &#8220;Adventures in surface magnetism: postcards from an<br \/>\naccidental tourist&#8221;<br \/>\n<span style=\"color: green;\">Andriy Nevidomskyy<\/span> (TCM) &#8211; &#8220;Solving Poisson&#8217;s equation with non-periodic boundary conditions&#8221; [<a href=\"https:\/\/casinoqmc.net\/downloads\/nevidomskyy_poisson.ps.gz\">slides<\/a> (gzipped PS)]<\/li>\n<li><b>June 16th :<\/b><br \/>\n<span style=\"color: red;\">Richard Needs<\/span> (TCM) &#8211; &#8220;Coulomb interactions within periodic boundary conditions&#8221;<br \/>\n<span style=\"color: green;\">Richard Needs<\/span> (TCM) &#8211; &#8220;Low-temperature dependence of the band gap in silicon&#8221;<br \/>\n<span style=\"color: green;\">Brian Josephson<\/span> (TCM) &#8211; &#8220;Cold fusion&#8221;<\/li>\n<li><b>June 23rd :<\/b><br \/>\n<span style=\"color: red;\">Emilio Artacho<\/span> (ES) &#8211; &#8220;Radiation damage in ceramic materials&#8221;<br \/>\n<span style=\"color: green;\">Phil Hasnip<\/span> (MSM) &#8211; &#8220;And relax&#8230; an improved algorithm for interface geometry optimisation&#8221;<\/li>\n<li><b>June 30th :<\/b><br \/>\n<span style=\"color: red;\">Mike Payne<\/span> (TCM) &#8211; &#8220;The computers, they are a-changing&#8221;<br \/>\n<span style=\"color: green;\">John Trail<\/span> (TCM) &#8211; &#8220;Asymptotic behaviour of norm-conserving Hartree-Fock pseudopotentials&#8221;<\/li>\n<li><b>July 7th :<\/b><br \/>\n<span style=\"color: red;\">G\u00e1bor Cs\u00e1nyi<\/span> (TCM) &#8211; &#8220;A perfect classical potential?&#8221;<span style=\"color: green;\">Andrew Walkingshaw<\/span> (ES) &#8211; &#8220;Transition state searching algorithms&#8221; [<a href=\"https:\/\/casinoqmc.net\/downloads\/walkingshaw.pdf\">slides<\/a> (PDF)]<\/li>\n<li><b>July 14th :<\/b><br \/>\n<span style=\"color: red;\">Lucio Colombi Ciacchi<\/span> (TCM) &#8211; &#8220;On the diffusion pathways of O<sub>2<\/sub> and Fe<sup>2+<\/sup> in ferritin molecules&#8221;<br \/>\n<span style=\"color: green;\">Johann von Pezold<\/span> (MSM) &#8211; &#8220;The atomic structure and electronic properties of the ZnO-GaN interface&#8221; [<a href=\"https:\/\/casinoqmc.net\/downloads\/pezold_znogan.ppt\">slides<\/a> (PPT)]<\/li>\n<li><b>July 21st :<\/b><br \/>\n<span style=\"color: red;\">Mike Towler<\/span> (TCM) &#8211; &#8220;Coupled quantum Monte Carlo and <i>ab initio<\/i> molecular dynamics simulations&#8221;<br \/>\n<span style=\"color: green;\">Jonathan Yates<\/span> (TCM) &#8211; &#8220;Magnetic Resonance CASTEP&#8221;<\/li>\n<li><b>July 28th :<\/b><br \/>\n<span style=\"color: red;\">Nicole Benedek<\/span> (Melbourne) &#8211; &#8220;Intermolecular interactions in molecular crystals&#8221; [<a href=\"https:\/\/casinoqmc.net\/downloads\/nicole_esdg1.pdf\">slides<\/a> (PDF)]<br \/>\n<span style=\"color: green;\">Andrea Ma<\/span> (TCM) &#8211; &#8220;All-electron QMC&#8221; [<a href=\"https:\/\/casinoqmc.net\/downloads\/andrea_esdg1.pdf\">slides<\/a> (PDF)]<br \/>\n<span style=\"color: green;\">Pablo L\u00f3pez R\u00edos<\/span> (TCM) &#8211; &#8220;Collapse of the e-h wave-function in QMC calculations&#8221; [<a href=\"https:\/\/casinoqmc.net\/downloads\/pablo_esdg1.pdf\">slides<\/a> (PDF)]<\/li>\n<li><b>August 4th :<\/b><br \/>\n<span style=\"color: red;\">Miguel Pruneda<\/span> (ES) &#8211; &#8220;Materials for nuclear waste immobilization: the effect of point defects in zircon&#8221; [<a href=\"https:\/\/casinoqmc.net\/talks\/pruneda\/pruneda_esdg_2004_8_4.pdf\">slides<\/a> (PDF)]<br \/>\n<span style=\"color: green;\">Sebastian Ahnert<\/span> (TCM) &#8211; &#8220;Identifying non-random data series using algorithmic information theory&#8221;<\/li>\n<li><b>August 11th :<\/b><br \/>\n<span style=\"color: red;\">Chris Pickard<\/span> (TCM) &#8211; &#8220;NMR parameter prediction at the limits of density functional<br \/>\ntheory&#8221; [<a href=\"https:\/\/casinoqmc.net\/talks\/chris\/pickard_esdg_aug_2004.pdf\">slides<\/a> (PDF)]<br \/>\n<span style=\"color: green;\">Roger Haydock<\/span> (TCM) &#8211; &#8220;Wave functions with absorptive boundary conditions&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/AbsBdCnd.pdf\">slides<\/a> (PDF)]<\/li>\n<li><b>August 18th :<\/b><br \/>\n<span style=\"color: red;\">Volker Heine<\/span> (TCM) &#8211; &#8220;Resonances in electronic structure&#8221;<br \/>\n<span style=\"color: green;\">Zhipan Liu<\/span> (CUC3) &#8211; &#8220;Theory of CO oxidation over dual-oxide supported nano gold particle&#8221;<\/li>\n<li><b>August 25th :<\/b><br \/>\n<span style=\"color: red;\">Michiel Sprik<\/span> (CUC3) &#8211; &#8220;<i>Ab initio<\/i> MD simulation of transition metal aqua ions: the link to the Marcus theory of electron transfer&#8221;<br \/>\n<span style=\"color: green;\">Chris-Kriton Skylaris<\/span> (TCM) &#8211; &#8220;Massive plane-wave calculations in massive simulation cells&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/skylaris_esdg_2004_8_25.pdf\">slides<\/a> (PDF)]<\/li>\n<li><b>October 20th :<\/b><br \/>\n<span style=\"color: red;\">Mike Towler<\/span> (TCM) &#8211; &#8220;Introduction and welcome&#8221;<br \/>\n<span style=\"color: green;\">Peter Haynes<\/span> (TCM)- &#8220;Cavendish DFT research&#8221;<br \/>\n<span style=\"color: green;\">Mike Towler<\/span> (TCM) &#8211; &#8220;Cavendish QMC research&#8221;<br \/>\n<span style=\"color: red;\">Discussion<\/span> &#8211; &#8220;Interesting aspects of quantum mechanics (for Arash&#8217;s school project)&#8221;<\/li>\n<li><b>October 27th :<\/b><br \/>\n<span style=\"color: red;\">Volker Heine<\/span> (TCM) &#8211; &#8220;Thermodynamic integration and `Metadynamics'&#8221;<br \/>\n<span style=\"color: green;\">G\u00e1bor Cs\u00e1nyi<\/span> (TCM) &#8211; &#8220;Doping C<sub>60<\/sub>: towards a molecular semiconductor&#8221;<\/li>\n<li><b>November 3rd :<\/b><br \/>\n<span style=\"color: red;\">Mike Payne<\/span> (TCM) &#8211; &#8220;The impact of &#8216;full economic costs&#8217; and &#8216;sustainability&#8217; on high end computing&#8221;<\/li>\n<li><b>November 10th :<\/b><br \/>\n<span style=\"color: red;\">Shobhana Narasimhan<\/span> (CUC3) &#8211; &#8220;The effects of reduced coordination on<br \/>\nbonds: implications for structure, vibrations and melting&#8221;<br \/>\n<span style=\"color: green;\">Arash Mostofi<\/span> (TCM) &#8211; &#8220;Recent developments in ONETEP: forces and rollercoasters&#8221;<\/li>\n<li><b>November 17th :<\/b><br \/>\n<span style=\"color: red;\">Helder Domingos<\/span> (MSM) &#8211; &#8220;Tensile properties of novel carbon structures&#8221;<br \/>\n<span style=\"color: green;\">Lucio Colombi Ciacchi<\/span> (TCM) &#8211; &#8220;Localisation of spin-density during the oxidation of Si<br \/>\nsurfaces&#8221;<\/li>\n<li><b>November 24th :<\/b><br \/>\n<span style=\"color: red;\">Massimiliano Stengel<\/span> (EPFL, Lausanne) &#8211; &#8220;Ultrathin ionic films on Ag(100):<br \/>\nstructural and electronic properties&#8221;<br \/>\n<span style=\"color: green;\">Phil Hasnip<\/span> (MSM) &#8211; &#8220;Relaxation techniques for wave functions &#8211; preconditioning, ultrasoft pseudopotentials and the evils of magnesium&#8221;<\/li>\n<li><b>December 1st :<\/b><br \/>\n<span style=\"color: red;\">Kostya Trachenko<\/span> (ES) &#8220;Understanding the physics of the amorphous state: universality of relaxation in glasses and resistance to amorphization by radiation damage&#8221;<br \/>\n<span style=\"color: green;\">Zheshuai Lin<\/span> (TCM) &#8211; &#8220;Hygroscopic properties of borate crystals&#8221;<\/li>\n<li><b>December 8th :<\/b><br \/>\n<span style=\"color: red;\">Glenn Jones&nbsp; <\/span>(CUC3) &#8211; &#8220;Chirality and pro-chirality of simple biological adsorbates<br \/>\non metal substratates: a theoretical study&#8221;<\/li>\n<\/ul>\n<p><center><b>2003<\/b><\/center><\/p>\n<ul>\n<li><b>May 14th :<\/b><br \/>\n<span style=\"color: red;\">Arash Mostofi<\/span> &#8211; &#8220;Linear scaling density functional theory &#8211; are we nearly there<br \/>\nyet?&#8221;<br \/>\n<span style=\"color: green;\">Neil Drummond<\/span> &#8211; &#8220;The art of QMC variance minimisation&#8221;<br \/>\n<span style=\"color: green;\">Mike Towler<\/span> &#8211; &#8220;Experiments abroad: introducing QMC to Japan and Australia, and<br \/>\n<i>vice versa<\/i>&#8221; [<a href=\"https:\/\/casinoqmc.net\/downloads\/japan_australia.pdf\">slides<\/a> (PDF)]<\/li>\n<li><b>May 21st :<\/b><br \/>\n<span style=\"color: red;\">Helder Domingos<\/span> &#8211; &#8220;Cluster assembled solid phases and high T<sub>c<\/sub> superconductivity&#8221;<br \/>\n<span style=\"color: green;\">Lucy Heady<\/span> &#8211; &#8220;The philosophy of physicists&#8221;<br \/>\n<span style=\"color: green;\">Phil Hasnip<\/span> &#8211; &#8220;Hydroxyapatite and the fear of rejection&#8221;<\/li>\n<li><b>May 28th :<\/b><br \/>\n<span style=\"color: red;\">Chris Pickard<\/span> &#8211; &#8220;Non-local pseudopotentials in magnetic fields&#8221;<br \/>\n<span style=\"color: green;\">Peter Haynes<\/span> &#8211; &#8220;Introduction to photonic band gaps in cholesteric liquid crystals&#8221;<br \/>\n<span style=\"color: green;\">Carla Molteni<\/span> &#8211; &#8220;How can we model the surfaces of II-VI nanocrystals?&#8221;<\/li>\n<li><b>June 4th :<\/b><br \/>\n<span style=\"color: red;\">Emilio Artacho<\/span> &#8211; &#8220;Towards wet surfaces (but not quite there yet)&#8221;<br \/>\n<span style=\"color: green;\">Marivi Fernandez-Serra<\/span> &#8211; &#8220;Hydrogen bond network structure and kinetics in liquid water&#8221;<br \/>\n<span style=\"color: green;\">Roger Haydock<\/span> &#8211; &#8220;Von Laue&#8217;s theorem for the density of states&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/vonLau.pdf\">slides<\/a> (PDF)]<\/li>\n<li><b>June 11th :<\/b><br \/>\n<span style=\"color: red;\">Mike Payne<\/span> &#8211; &#8220;Some thoughts on polarization&#8221;<br \/>\n<span style=\"color: green;\">G\u00e1bor Cs\u00e1nyi<\/span> &#8211; &#8220;Why are some epidemics not exponential?&#8221;<br \/>\n<span style=\"color: green;\">Angelos Michaelides<\/span> &#8211; &#8220;Resolution of an ancient surface science anomaly: work function change induced by N adsorption on W{100}&#8221;<\/li>\n<li><b>June 18th :<\/b><br \/>\n<span style=\"color: red;\">Stephen Jenkins<\/span> &#8211; &#8220;Half metal facet: surface and interface properties of a semi-Heusler alloy&#8221;<br \/>\n<span style=\"color: green;\">Nicola Spaldin<\/span> &#8211; &#8220;Who I am, where I come from, what I do and where I am going&#8221;<\/li>\n<li><b>June 25th :<\/b><br \/>\n<span style=\"color: red;\">Peter Haynes<\/span> &#8211; &#8220;Strictly localised non-orthogonal generalised Wannier functions from plane wave calculations&#8221;<br \/>\n<span style=\"color: green;\">Jonathan Yates<\/span> &#8211; &#8220;NMR of Quadrupolar Nuclei&#8221;<br \/>\n<span style=\"color: green;\">Rachel Strong<\/span> &#8211; &#8220;The EPR g-tensor: theory and potential systems for<br \/>\nstudy&#8221;<\/li>\n<li><b>July 2nd :<\/b><br \/>\n<span style=\"color: red;\">Chris-Kriton Skylaris<\/span> &#8211; &#8220;Calculations with strictly localised non-orthogonal<br \/>\ngeneralised Wannier functions&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/skylaris_esdg2_7_2003.pdf\">slides<\/a> (PDF)]<br \/>\n<span style=\"color: green;\">Zoltan Radnai<\/span> &#8211; &#8220;Minimum image convention in non-cubic simulation cells&#8221; [<a href=\"https:\/\/casinoqmc.net\/talks\/zoltan\/min_image_slides.ps.gz\">slides<\/a><br \/>\n(gzipped PS)]<\/li>\n<li><b>July 16th :<\/b><br \/>\n<span style=\"color: red;\">Volker Heine<\/span> &#8211; &#8220;Why diamond is a good example of a nearly free electron gas and its<br \/>\nconsequences&#8221;<br \/>\n<span style=\"color: red;\">Lucio Colombi Ciacchi<\/span> &#8211; &#8220;`Hot atom&#8217; dissociation of O<sub>2<\/sub> on metal surface&#8221;<\/li>\n<li><b>July 23rd :<\/b><br \/>\n<span style=\"color: red;\">Phil Hasnip<\/span> &#8211; &#8220;Ensemble density functional theory&#8221;<br \/>\n<span style=\"color: green;\">Andriy Nevidomskyy<\/span> &#8211; &#8220;Electron field emission from carbon nanotubes:<br \/>\nperspectives of research&#8221;<br \/>\n<span style=\"color: green;\">Zhipan Lui<\/span> &#8211; &#8220;Selective NO reduction on platinum-group metals in an oxidizing condition&#8221;<\/li>\n<li><b>July 30th :<\/b><br \/>\n<span style=\"color: red;\">Lucio Colombi Ciacchi<\/span> &#8211; &#8220;Bioactivity of titanium nitride surfaces&#8221;<br \/>\n<span style=\"color: green;\">Emilio Artacho<\/span> &#8211; &#8220;Some ideas about the linear scaling solvers we use&#8221;<br \/>\n<span style=\"color: green;\">Mike Payne<\/span> &#8211; &#8220;It&#8217;s all starting again&#8221;<\/li>\n<li><b>August 6th :<\/b><br \/>\n<span style=\"color: red;\">John Trail<\/span> &#8211; &#8220;Nonadiabatic effects for a surface\/adsorbate system&#8221;<br \/>\n<span style=\"color: green;\">Chris Pickard<\/span> &#8211; &#8220;CASTEP on a Playstation?&#8221; [<a href=\"https:\/\/casinoqmc.net\/downloads\/castep_playstation.pdf\">slides<\/a> (PDF)]<br \/>\n<span style=\"color: green;\">Chris-Kriton Skylaris<\/span> &#8211; &#8220;Inverting sparse overlap matrices&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/skylaris_esdg6_8_2003.pdf\">slides<\/a> (PDF)]<\/li>\n<li><b>August 13th :<\/b><br \/>\n<span style=\"color: red;\">Angelos Michaelides<\/span> &#8211; &#8220;Water on metals&#8221;<br \/>\n<span style=\"color: green;\">Helder Domingos<\/span> &#8211; &#8220;Electronic structure of mixed C<sub>20<\/sub> heterofullerenes&#8221;<\/li>\n<li><b>August 20th :<\/b><br \/>\n<span style=\"color: red;\">Ben Wood<\/span> &#8211; &#8220;Coulomb finite-size effects in quasi-2D systems&#8221; [<a href=\"https:\/\/casinoqmc.net\/downloads\/ben_wood_mpc.pdf\">slides<\/a> (PDF)]<br \/>\n<span style=\"color: green;\">Roger Haydock<\/span> &#8211; &#8220;Cluster versus periodic boundary conditions &#8211; approximating an infinite crystal by a finite one&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/bndcnd.pdf\">slides<\/a> (PDF)]<br \/>\n<span style=\"color: green;\">Richard Needs<\/span> &#8211; &#8220;Intrinsic acceptor ground state splitting in silicon: an isotopic effect&#8221; [a review of <a href=\"https:\/\/casinoqmc.net\/downloads\/karaiskaj.pdf\">this paper<\/a> (PDF)]<\/li>\n<li><b>August 27th :<\/b><br \/>\n<span style=\"color: red;\">G\u00e1bor Cs\u00e1nyi<\/span> &#8211; &#8220;`Learn on the fly&#8217;: status and applications&#8221;<br \/>\n<span style=\"color: green;\">Sebastian Ahnert<\/span> &#8211; &#8220;Weak measurement&#8221; [<a href=\"https:\/\/casinoqmc.net\/downloads\/s_ahnert_measurement.ps\">slides<\/a> (PS)]<br \/>\n<span style=\"color: green;\">Brent Walker<\/span> &#8211; &#8220;Layering at liquid metal surfaces: exploring confinement effects&#8221;<\/li>\n<li><b>September 3rd :<\/b><br \/>\n<span style=\"color: red;\">Mike Towler<\/span> &#8211; &#8220;The fermion sign problem&#8221; [<a href=\"https:\/\/casinoqmc.net\/downloads\/towler_fermion.ps.gz\">slides<\/a> (gzipped PS)]<br \/>\n<span style=\"color: green;\">Sergei Simdyankin<\/span> &#8211; &#8220;Models of amorphous semiconductors from density-functional-based tight-binding calculations&#8221;<br \/>\n<span style=\"color: green;\">Peter Haynes<\/span> &#8211; &#8220;Efficient 3D FFTs for plane wave calculations on massively parallel machines composed of multiprocessor nodes&#8221; [a review of <a href=\"https:\/\/casinoqmc.net\/downloads\/goedecker_3dfft.pdf\">this<br \/>\npaper<\/a> (PDF)]<\/li>\n<li><b>September 24th (special seminar) :<\/b><br \/>\n<span style=\"color: red;\">Ian Snook<\/span> &#8211; &#8220;The computation of van der Waals interactions&#8221; [<a href=\"https:\/\/casinoqmc.net\/ian_snook_abstract.txt\">abstract<\/a>]<\/li>\n<li><b>September 25th (special seminar) :<\/b><br \/>\n<span style=\"color: red;\">Francesco Mauri<\/span> &#8211; &#8220;Efficient calculations of Raman intensities for large systems&#8221;<\/li>\n<li><b>October 8th :<\/b><br \/>\n<span style=\"color: green;\">Mike Towler<\/span> (TCM) &#8211; &#8220;Introduction to the ESDG&#8221; [<a href=\"https:\/\/casinoqmc.net\/downloads\/esdg_2003.pdf\">slides<\/a> (PDF)]<br \/>\n<span style=\"color: red;\">Peter Haynes<\/span> (TCM) &#8211; &#8220;An introduction to time-dependent density-functional theories&#8221; [<a href=\"http:\/\/www.tcm.phy.cam.ac.uk\/~pdh1001\/Talks\/tddft\/\">slides]<br \/>\n<\/a><span style=\"color: green;\">Stephen Jenkins<\/span> (CUC3) &#8211; &#8220;Some thoughts on chemical softness&#8221;<\/li>\n<li><b>October 15th :<\/b><br \/>\n<span style=\"color: red;\"> Peter Adams<\/span> (Editor, Physical Review B) &#8211; &#8220;Publishing in Physical Review &#8211; Q+A&#8221;.<\/li>\n<li><b>October 22nd :<\/b><br \/>\n<span style=\"color: red;\">Andriy Nevidomskyy<\/span> (TCM) &#8211; &#8220;Superconductivity from density functional theory&#8221;<br \/>\n<span style=\"color: green;\">G\u00e1bor Cs\u00e1nyi<\/span> (TCM) &#8211; &#8220;Towards a truly adaptive classical potential&#8221;<\/li>\n<li><b>October 29th :<\/b><br \/>\n<span style=\"color: red;\">Marivi Fernandez-Serra<\/span> (Earth Sciences) &#8211; &#8220;Looking for hydrogen bonds in water&#8221;<br \/>\n<span style=\"color: green;\">Ganapati Natarajan<\/span> (CUC3) &#8211; &#8220;How CD-RWs work&#8221; [<a href=\"https:\/\/casinoqmc.net\/downloads\/natajaran_cdrw.pdf\">slides<\/a> (PDF)]<br \/>\n<span style=\"color: green;\">Chris Pickard<\/span> (TCM) &#8211; &#8220;On-the-fly pseudopotentials in CASTEP&#8221;<\/li>\n<li><b>November 5th :<\/b><br \/>\n<span style=\"color: red;\">Massimo Mella<\/span> (Oxford) &#8211; &#8220;The next two steps in QMC development: atomic forces and energy optimization&#8221;<br \/>\n<span style=\"color: green;\">Garnet Chan<\/span> (CUC3) &#8211; &#8220;Renormalisation group theory of electronic structure&#8221;<br \/>\n<span style=\"color: green;\">Emilio Artacho<\/span> (Earth Sciences) &#8211; &#8220;Marking up (XML) the output of SIESTA: exploring\/demonstrating the usefulness of it&#8221;<\/li>\n<li><b>November 12th :<\/b><br \/>\n<span style=\"color: red;\">Ali Alavi <\/span>(CUC3) &#8211; &#8220;Electronic states of correlated few-electron systems bounded by hard walls&#8221;<br \/>\n<span style=\"color: green;\">Richard Needs<\/span> (TCM) &#8211; &#8220;Wave functions for electron-hole systems&#8221;<br \/>\n<span style=\"color: green;\">Matt Segall<\/span> (Camitro) &#8211; &#8220;Electronic structure parameters for estimating hydrogen-bonding interactions&#8221;<\/li>\n<li><b>November 19th :<\/b><br \/>\n<span style=\"color: red;\">Lucy Heady<\/span> (TCM) &#8211; &#8220;Hydrogen bonds: application to biology and modelling with DFT&#8221;<br \/>\n<span style=\"color: green;\">Chris-Kriton Skylaris<\/span> (TCM) &#8211; &#8220;Parallelisation of the ONETEP linear-scaling plane wave<br \/>\npseudopotential density functional theory program&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/skylaris_esdg_2003_11_19.pdf\">slides<\/a> (PDF)]<br \/>\n<span style=\"color: green;\">Sian Joyce<\/span> (TCM) &#8211; &#8220;Sian&#8217;s Amazing ESDG Talk&#8221;<\/li>\n<li><b>November 26th :<\/b><br \/>\n<span style=\"color: red;\">Dave Bowler<\/span> (UCL) &#8211; &#8220;A time-dependent formalism for modelling conduction and<br \/>\ncurrent-induced heating&#8221; [<a href=\"https:\/\/casinoqmc.net\/downloads\/bowler_time_dependent_conduction.pdf\">slides<\/a> (PDF)]<br \/>\n<span style=\"color: green;\">Matthew Dyer<\/span> (CUC3) &#8211; &#8220;A quantum mechanical treatment of hydrogen in palladium hydride&#8221;<br \/>\n<span style=\"color: green;\">Helder Domingos<\/span> (MSM) &#8211; &#8220;Carbon allotropes and nanotubes&#8221;<\/li>\n<li><b>December 3rd :<\/b><br \/>\n<span style=\"color: red;\">Zoltan Radnai<\/span> (TCM) &#8211; &#8220;Non-collinear spins in quantum Monte Carlo calculations&#8221; [<a href=\"https:\/\/casinoqmc.net\/downloads\/radnai_ncm.pdf\">slides<\/a> (PDF)]<br \/>\n<span style=\"color: green;\">Rachel Strong<\/span> (TCM) &#8211; &#8220;Geometry optimization in CASTEP: choice of basis set&#8221;<br \/>\n<span style=\"color: green;\">Volker Heine<\/span> (TCM) &#8211; &#8220;Watch the nodes shifting&#8221;<\/li>\n<li><b> December 10th :<\/b><br \/>\n<span style=\"color: red;\">Michiel Sprik<\/span> (CUC3) &#8220;Electronic states in aqueous solution&#8221;<br \/>\n<span style=\"color: green;\">Mike Towler<\/span> (TCM) &#8211; &#8220;Top ten reasons why nobody uses quantum Monte Carlo&#8221; [<a href=\"https:\/\/casinoqmc.net\/downloads\/topten.ps.gz\">slides<\/a> (gzipped PS)]<br \/>\n<span style=\"color: green;\">Zhipan Liu<\/span> (CUC3) &#8211; &#8220;NO reduction over noble metals based catalysts: origin of the high N<sub>2<\/sub>O selectivity in the presence of metallic states&#8221; [<a href=\"https:\/\/casinoqmc.net\/downloads\/NO-Ag-zhipan.pdf\">slides<\/a> (PDF)]<\/li>\n<li><b>December 17th :<\/b><br \/>\n<span style=\"color: red;\">Chris-Kriton Skylaris<\/span> (TCM) &#8211; &#8220;Density matrix density functional perturbation theory&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/skylaris_esdg_2003_12_17.pdf\">slides<\/a> (PDF)]<br \/>\n<span style=\"color: green;\">Phil Hasnip<\/span> (MSM) &#8211; &#8220;Use the force: efficient, accurate force calculations for metals&#8221;<br \/>\n<span style=\"color: green;\">Neil Drummond<\/span> (TCM) &#8211; &#8220;How does linear scaling QMC scale with system size?&#8221; [<a href=\"https:\/\/casinoqmc.net\/downloads\/drummond_qmc_scaling.pdf\">slides<\/a> (PDF)]<\/li>\n<\/ul>\n<p><center><b>2002<\/b><\/center><\/p>\n<ul>\n<li><b>June 12th:<\/b><br \/>\n<span style=\"color: red;\">Neil Ashcroft<\/span> &#8211; &#8220;Inducing complexity in the simple metals&#8221;<br \/>\n<span style=\"color: green;\">Jonathan Yates<\/span> &#8211; &#8220;NMR and spin-orbit coupling : future challenges&#8221;<br \/>\n<span style=\"color: green;\">Chris Pickard<\/span> &#8211; &#8220;Identifying the P2 defect in quartz&#8221;<\/li>\n<li><b>June 19th:<\/b><br \/>\n<span style=\"color: red;\">Richard Needs<\/span> &#8211; &#8220;Electronic excitations in polyparaphenylene&#8221;<br \/>\n<span style=\"color: green;\">Marivi Fernandez-Serra<\/span> &#8211; &#8220;Model Hessian for accelerating first principles geometry optimizations&#8221; [<a href=\"https:\/\/casinoqmc.net\/talks\/marivi\/marivi.ps.gz\">slides<\/a> (gzipped PS)]<\/li>\n<li><b>June 26th:<\/b><br \/>\n<span style=\"color: red;\">Karin Rabe<\/span> &#8211; &#8220;Maximally localized lattice Wannier functions&#8221; [<a href=\"https:\/\/casinoqmc.net\/talks\/karin_rabe\/karinrabe_wannier_functions.pdf\">slides<\/a>) (PDF)]<br \/>\n<span style=\"color: green;\">Arash Mostofi<\/span> &#8211; &#8220;The McWeeny purification&#8221;<br \/>\n<span style=\"color: green;\">Peter Haynes<\/span> &#8211; &#8220;Brief introduction to finite element methods&#8221;<\/li>\n<li><b>July 3rd:<\/b><br \/>\n<span style=\"color: red;\">Helder Domingos<\/span> &#8211; &#8220;Barrier formation mechanisms in ZnO grain boundaries and the origin of electrical activity&#8221;<br \/>\n<span style=\"color: green;\">Phil Hasnip<\/span> &#8211; &#8220;Six months programming CASTEP. What&#8217;s the point?&#8221;<br \/>\n<span style=\"color: green;\">John Trail<\/span> &#8211; &#8220;An embedding method&#8221;<\/li>\n<li><b>July 17th:<\/b><br \/>\n<span style=\"color: red;\">Neil Drummond<\/span> &#8211; &#8220;Some attempts to improve the VMC and DMC algorithms&#8221;<br \/>\n<span style=\"color: green;\">G\u00e1bor Cs\u00e1nyi<\/span> &#8211; &#8220;Nitrogen impurity in carbon nanotubes&#8221; [<a href=\"https:\/\/casinoqmc.net\/talks\/gabor\/csanyi_nanotubes.pdf\">slides<\/a> (PDF)]<\/li>\n<li><b>July 24th:<\/b><br \/>\n<span style=\"color: red;\">G\u00e1bor Cs\u00e1nyi<\/span> &#8211; &#8220;How to cheat your way out of simulating a million atoms quantum mechanically&#8221; [<a href=\"http:\/\/www.csanyi.net\/Publications\/Talks\/Embedding\/\">slides<\/a>]<br \/>\n<span style=\"color: green;\">Brent Walker<\/span> &#8211; &#8220;Simulations of liquid sodium surfaces&#8221;<br \/>\n<span style=\"color: green;\">Ryo Maezono<\/span> &#8211; &#8220;QMC study of solid sodium&#8221;<\/li>\n<li><b>August 7th:<\/b><br \/>\n<span style=\"color: red;\">Roger Haydock<\/span> &#8211; &#8220;A revised phase diagram for the Anderson model &#8211; extended and localized electrons in a random potential&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/AndLoc.ps\">slides<\/a> (PS)]<br \/>\n<span style=\"color: green;\">Helder Domingos<\/span> &#8211; &#8220;From Met-cars to C20, symmetry and the problem of formation of the smallest fullerene&#8221;<\/li>\n<li><b>August 28th:<\/b><br \/>\n<span style=\"color: red;\">Ian Snook<\/span> &#8211; &#8220;DFT and embedded atom studies of iron&#8221;<\/li>\n<li><b>September 4th:<\/b><br \/>\n<span style=\"color: red;\">Matt Segall<\/span> &#8211; &#8220;Designing drugs <i>in silico<\/i>: electronic structure calculations<br \/>\non the &#8216;dark side'&#8221;<br \/>\n<span style=\"color: green;\">Emilio Artacho<\/span> &#8211; &#8220;Controlling the spread of your localised basis functions&#8221; <span style=\"color: green;\"><br \/>\nShun Lien Chuang<\/span> -&#8220;Quantum-well assisted tunnelling injection quantum-dot lasers&#8221;<\/li>\n<li><b>September 18th:<\/b><br \/>\n<span style=\"color: red;\">Arash Mostofi<\/span> &#8211; &#8220;An elegant density matrix DFT method&#8221;<br \/>\n<span style=\"color: green;\">Andriy Nevidomskyy<\/span> &#8211; &#8220;Carbon-doped BN nanotubes: research perspectives&#8221;<br \/>\n<span style=\"color: green;\">Roger Haydock<\/span> &#8211; &#8220;Liouvillian approach to materials simulation&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/LvlDyn.pdf\">slides<\/a> (PDF)]<\/li>\n<li><b>September 25th:<\/b><br \/>\n<span style=\"color: red;\">Mike Payne<\/span> &#8211; &#8220;Coming soon to a computer centre near you&#8221;<\/li>\n<li><b>October 2nd :<\/b><br \/>\n<span style=\"color: red;\">Peter Haynes<\/span> &#8211; &#8220;Preconditioning and the generalized eigenvalue problem&#8221;<br \/>\n<span style=\"color: green;\">Neil Drummond<\/span> &#8220;A reweighting scheme for DMC energy estimators&#8221;<\/li>\n<li><b>October 16th :<\/b><br \/>\n<span style=\"color: red;\">Mike Towler, Carla Molteni and Peter Haynes<\/span> &#8211; INTRODUCTORY MEETING<\/li>\n<li><b>October 23rd :<\/b><br \/>\n<span style=\"color: red;\">Mike Towler<\/span> &#8211; &#8220;CASINO version 2: what it can do for you&#8221;<br \/>\n<span style=\"color: green;\">Phil Hasnip<\/span> &#8211; &#8220;Impurity segregation in gallium nitride&#8221;<br \/>\n<span style=\"color: green;\">Rachel Strong<\/span> &#8211; &#8220;Systematic prediction of sp<sup>3<\/sup> hybridized carbon polymorphs&#8221;<\/li>\n<li><b>October 30th :<\/b><br \/>\n<span style=\"color: red;\">Richard Needs<\/span> &#8211; &#8220;Exchange and correlation in Wigner crystals&#8221;<br \/>\n<span style=\"color: green;\">Brent Walker<\/span> &#8211; &#8220;X-ray reflectivities obtained from simulations of liquid metal surfaces&#8221;<br \/>\n<span style=\"color: green;\">Oswaldo Di\u00e9guez<\/span> &#8211; &#8220;The first digit theorem&#8221;<\/li>\n<li><b>November 6th :<\/b><br \/>\n<span style=\"color: red;\">John Trail<\/span> &#8211; &#8220;QMC studies of 2D and 3D Wigner crystals&#8221; [<a href=\"https:\/\/casinoqmc.net\/talks\/trail\/jrt_wigner.ps.gz\">slides<\/a> (gzipped PS)]<br \/>\n<span style=\"color: green;\">Volker Heine<\/span> &#8211; &#8220;Hartree, Hartree-Fock, exchange, correlation and the origin of Hund&#8217;s first and second rules in the electronic structure of atoms&#8221;<\/li>\n<li><b>November 13th :<\/b><br \/>\n<span style=\"color: red;\">Emilio Artacho<\/span> &#8211; &#8220;Some new results for holes in dry DNA (electronic holes)&#8221;<br \/>\n<span style=\"color: green;\">Chris Pickard<\/span> &#8211; &#8220;Optical matrix elements with ultrasoft pseudopotentials&#8221;<br \/>\n<span style=\"color: green;\">Jonathan Yates<\/span> &#8211; &#8220;An introduction to the chemical database service&#8221;<\/li>\n<li><b>November 27th :<\/b><br \/>\n<span style=\"color: red;\">G\u00e1bor Cs\u00e1nyi<\/span> &#8211; &#8220;Structure and topology of a social network&#8221;<br \/>\n<span style=\"color: green;\">Sian Joyce\/Marivi Fernandez-Serra<\/span> &#8220;<i>Ab initio<\/i> approach to protein inhibition: SIESTA\/CASTEP calculations&#8221;<\/li>\n<li><b>December 4th :<\/b><br \/>\n<span style=\"color: red;\">Martin Vogt<\/span> &#8211; &#8220;The jellium self-energy in G<i>W<\/i> and beyond&#8221;<br \/>\n<span style=\"color: green;\">Peter Haynes<\/span> &#8211; &#8220;Tools for designing web pages&#8221;<br \/>\n<span style=\"color: green;\">Mike Payne<\/span> &#8211; &#8220;Exchange, correlation and quantum entanglement&#8221;<\/li>\n<li><b>December 11th :<\/b><br \/>\n<span style=\"color: red;\">Zoltan Radnai and Lucy Heady<\/span> &#8211; &#8220;What I am going to do for my PhD<br \/>\nresearch&#8221;<br \/>\n<span style=\"color: green;\">Volker Heine<\/span> &#8221; Symmetry problems with unrestricted Hartree-Fock theory for atoms and ions and how to fix them&#8221;<\/li>\n<\/ul>\n<p><center><b>2001<\/b><\/center><\/p>\n<ul>\n<li><b>April 18th:<\/b><br \/>\n<span style=\"color: red;\">Arash Mostofi<\/span> &#8211; &#8220;Analytic Fast Fourier transforms for O(<i>N<\/i>) electronic structure calculations&#8221;<br \/>\n<span style=\"color: green;\">Mike Towler<\/span> &#8211; &#8220;Spline functions in quantum Monte Carlo&#8221;<br \/>\n<span style=\"color: green;\">Richard Needs<\/span> &#8211; &#8220;Stability criteria for crystals under pressure&#8221;<\/li>\n<li><b>April 25th:<\/b><br \/>\n<span style=\"color: red;\">Marzena Szymanska<\/span> &#8211; &#8220;Excitons in T-shaped quantum wires&#8221;<br \/>\n<span style=\"color: green;\">Peter Haynes<\/span> &#8211; &#8220;Space filling curves&#8221;<br \/>\n<span style=\"color: green;\">Sian Joyce<\/span> &#8211; &#8220;Data windowing&#8221;<br \/>\n<span style=\"color: green;\">Mike Towler<\/span> &#8211; &#8220;Keeping up to date&#8221;<\/li>\n<li><b>May 2nd:<\/b><br \/>\n<span style=\"color: red;\">Chris Skylaris<\/span> &#8211; &#8220;The ONES code: linear scaling DFT with plane waves&#8221;<br \/>\n<span style=\"color: green;\">Jonathan Yates <\/span> &#8211; &#8220;Aromaticity and Berry phase&#8221;<br \/>\n<span style=\"color: green;\">Oswaldo Di\u00e9guez<\/span> &#8211; &#8220;Thomson&#8217;s problem of charges on a sphere&#8221;<\/li>\n<li><b>May 9th:<\/b><br \/>\n<span style=\"color: red;\">Mike Payne<\/span> &#8211; &#8220;Exploring configuration space&#8221;<br \/>\n<span style=\"color: green;\">&#8220;Ivan&#8221;<\/span> &#8211; &#8220;Stretching single molecules&#8221;<br \/>\n<span style=\"color: green;\">Martin Vogt<\/span> &#8211; &#8220;The electron gas beyond Hartree-Fock&#8221;<\/li>\n<li><b>May 16th:<\/b><br \/>\n<span style=\"color: red;\">Bob Nesbet<\/span> arguing with <span style=\"color: red;\">Behnam Farid<\/span> &#8211; &#8220;Can an<br \/>\nindependent-electron model be exact for an <i>N<\/i>-electron system?&#8221;<\/li>\n<li><b>May 23rd:<\/b><br \/>\n<span style=\"color: red;\">Helder Domingos<\/span> &#8211; &#8220;Electronic structure of grain boundaries in ZnO. Segregation,<br \/>\nlocalization and varistor function&#8221;<br \/>\n<span style=\"color: green;\">Brent Walker<\/span> &#8211; &#8220;Ensemble density functional theory&#8221;<\/li>\n<li><b>May 30th:<\/b><br \/>\n<span style=\"color: red;\">Mike Towler<\/span> &#8211; &#8220;Metal-insulator transitions&#8221; [<a href=\"https:\/\/casinoqmc.net\/downloads\/towler_mi_transitions.ps.gz\">slides<\/a> (gzipped PS)] (followed by discussion with Strongly Correlated Electron Group)<\/li>\n<li><b>June 6th:<\/b><br \/>\n<span style=\"color: red;\">Carla Molteni<\/span> &#8211; &#8220;Sugar in water&#8221;<br \/>\n<span style=\"color: green;\">Peter Haynes<\/span> &#8211; &#8220;The continuing story of pentacene&#8221;<br \/>\n<span style=\"color: green;\">Roger Chen<\/span> &#8211; &#8220;Chemical Markup Language in informatics&#8221;<\/li>\n<li><b>June 13th:<\/b><br \/>\n<span style=\"color: red;\">Gavin Brown<\/span> &#8211; &#8220;Theory of the electron-hole system with QMC&#8221;<br \/>\n<span style=\"color: green;\">Oswaldo Di\u00e9guez<\/span> &#8211; &#8220;Things about LaTeX that maybe you didn&#8217;t know&#8221;<br \/>\n<span style=\"color: green;\">Sian Joyce<\/span> &#8211; &#8220;My research&#8221;<\/li>\n<li><b>June 20th:<\/b><br \/>\n<span style=\"color: red;\">Peter Haynes<\/span> &#8211; &#8220;An introduction to linear scaling&#8221;<br \/>\n<span style=\"color: green;\">Carla Molteni<\/span> &#8211; &#8220;Meditations on activation energy barriers for grain boundary sliding&#8221;<\/li>\n<li><b>June 27th:<\/b><br \/>\n<span style=\"color: red;\">Chris Pickard<\/span> &#8211; &#8220;Breathing new life into old experiments: the structure of boron<br \/>\ncarbide&#8221;<br \/>\n<span style=\"color: green;\">Valeria Ferrari<\/span> &#8211; &#8220;Can we study domain walls in manganites with electronic structure theory?&#8221;<br \/>\n<span style=\"color: green;\">Arash Mostofi<\/span> &#8211; &#8220;Non-local potentials in ONES, the O(<i>N<\/i>) DFT electronic structure code&#8221;<\/li>\n<li><b>July 4th:<\/b><br \/>\n<span style=\"color: red;\">Everybody<\/span> &#8211; &#8220;General discussion about research directions&#8221;<\/li>\n<li><b>July 11th:<\/b><br \/>\n<span style=\"color: red;\">Oswaldo Di\u00e9guez<\/span> &#8211; &#8220;Linear scaling DFT calculations for metals&#8221;<br \/>\n<span style=\"color: green;\">Mike Towler<\/span> &#8211; &#8220;Progress on stripes in manganites&#8221; [<a href=\"https:\/\/casinoqmc.net\/downloads\/towler_stripes.ps.gz\">slides<\/a> (gzipped PS)]<br \/>\n<span style=\"color: green;\">Volker Heine<\/span> &#8211; &#8220;First-order phase transitions under uniaxial stress&#8221;<br \/>\n<span style=\"color: green;\">Mike Towler<\/span> &#8211; &#8220;Botticelli&#8217;s Dante: the drawings for the Divine Comedy&#8221; (last minute replacement) [<a href=\"https:\/\/casinoqmc.net\/downloads\/dante.ps.gz\">slides<\/a> (gzipped PS)]<\/li>\n<li><b>July 18th:<\/b><br \/>\n<span style=\"color: red;\">Chris Skylaris<\/span> &#8211; &#8220;Optimization of generalized Wannier functions during total energy DFT calculations with the ONES program&#8221;<br \/>\n<span style=\"color: green;\">Mike Towler<\/span> &#8211; &#8220;The possibilities and practicalities of improved scaling algorithms in quantum Monte Carlo&#8221;<br \/>\n<span style=\"color: green;\">Brent Walker<\/span> &#8211; &#8220;First Na molecular dynamics results&#8221;<br \/>\n<span style=\"color: green;\">Jon Matxain<\/span> &#8211; &#8220;QMC calculations of ZnS clusters&#8221;<\/li>\n<li><b>July 25th:<\/b><br \/>\n<span style=\"color: red;\">Jonathan Yates<\/span> &#8211; &#8220;How to include relativity in a normal Schr\u00f6dinger code&#8221;<br \/>\n<span style=\"color: green;\">Ryo Maezono<\/span> &#8211; &#8220;<i>Ab initio<\/i> calculations and strongly correlated systems&#8221;<br \/>\n<span style=\"color: green;\">Chris Pickard<\/span> &#8211; &#8220;Software profiling&#8221;<\/li>\n<li><b>August 1st:<\/b><br \/>\n<span style=\"color: green;\">James Loudon<\/span> &#8211; &#8220;Charge ordering in La<sub>1-<i>x<\/i><\/sub>Ca<sub><i>x<\/i><\/sub>MnO<sub>3<\/sub>&#8221;<br \/>\n<span style=\"color: green;\">Greg McMullan<\/span> &#8211; &#8220;Hartree: the new HPCF IBM-SP3 machine&#8221;<br \/>\n<span style=\"color: green;\">Simone Chiesa<\/span> &#8211; &#8220;Hello!&#8221; [<a href=\"https:\/\/casinoqmc.net\/talks\/simone\/simone_hello.ps.gz\">slides<\/a> (gzipped PS)]<br \/>\n<span style=\"color: green;\">Mike Towler<\/span> &#8211; &#8220;Wannier functions and the new CRYSTAL program&#8221;<\/li>\n<li><b>August 8th:<\/b><br \/>\n<span style=\"color: red;\">Roger Haydock<\/span> &#8211; &#8220;Electronic states in disordered potentials&#8221;<br \/>\n<span style=\"color: green;\">Phil Hasnip <\/span> &#8211; &#8220;Dynamic duos &#8211; a study of SrTiO<sub>3<\/sub>&#8221;<br \/>\n<span style=\"color: green;\"> Peter Haynes<\/span> &#8211; &#8220;Update on low band gap polymers&#8221;<\/li>\n<li><b>August 15th:<\/b><br \/>\n<span style=\"color: red;\">Mike Payne<\/span> &#8211; &#8220;The finer points of <i>ab initio<\/i> molecular dynamics&#8221;<br \/>\n<span style=\"color: green;\"> Jonathan Yates <\/span> &#8211; &#8220;<sup>57<\/sup>Fe chemical shifts &#8211; an unsolved problem&#8221;<br \/>\n<span style=\"color: green;\">Mike Towler<\/span> &#8211; &#8220;Ovid : the erotic poems&#8221; (last minute replacement) [<a href=\"https:\/\/casinoqmc.net\/downloads\/ovid.ps.gz\">slides<\/a><br \/>\n(gzipped PS)]<\/li>\n<li><b>August 22nd:<\/b><br \/>\n<span style=\"color: red;\">John Trail<\/span> &#8211; &#8220;Theory of chemicurrents&#8221;<br \/>\n<span style=\"color: green;\">Fire Alarm!<\/span><\/li>\n<li><b>August 29th:<\/b><br \/>\n<span style=\"color: green;\">Volker Heine<\/span> &#8211; &#8220;Can one do self-consistent simulations of transport effects such as<br \/>\nthe voltage drop and electromigration?&#8221;<br \/>\n<span style=\"color: green;\">Yen Lee Loh<\/span> &#8211; &#8220;Ghosts in the electron gas&#8221;<br \/>\n<span style=\"color: green;\">Brent Walker<\/span> &#8211; &#8220;The gOpenMol program&#8221;<br \/>\n<span style=\"color: green;\">Chris Skylaris<\/span> &#8211; &#8220;Calculations with non-orthogonal generalised Wannier functions&#8221;<\/li>\n<li><b>September 26th:<\/b><br \/>\n<span style=\"color: red;\">Simone Chiesa<\/span> &#8211; &#8220;Polarization and localization in extended systems&#8221; [<a href=\"https:\/\/casinoqmc.net\/talks\/simone\/simone_polarization.ps.gz\">slides<\/a> (gzipped PS)]<br \/>\n<span style=\"color: green;\">Richard Needs<\/span> &#8211; &#8220;Phenomenological description of high pressure phase<br \/>\ndiagrams&#8221;<br \/>\n<span style=\"color: green;\">Ben Simons<\/span> &#8211; &#8220;Adiabatic charge transport in carbon nanotubes&#8221;<\/li>\n<li><b>October 3rd:<\/b><br \/>\n<span style=\"color: red;\">Mike Towler<\/span> [intro &#8211; <a href=\"https:\/\/casinoqmc.net\/downloads\/towler_esdg_intro.ps.gz\">slides<\/a> (gzipped PS), QMC], <span style=\"color: red;\">Peter Haynes<\/span>, <span style=\"color: red;\">Carla Molteni<\/span> &#8211; &#8220;Introduction to Electronic Structure Research in TCM (for new students)&#8221;<br \/>\n<span style=\"color: green;\">Emilio Artacho<\/span> &#8211; &#8220;My research&#8221;<\/li>\n<li><b>October 10th:<\/b><br \/>\n<span style=\"color: red;\">Mike Towler<\/span> &#8211; &#8220;Non-collinear spins in electronic structure theory&#8221; [<a href=\"https:\/\/casinoqmc.net\/downloads\/towler_ncm.ps.gz\">slides <\/a>(gzipped PS)]<br \/>\n<span style=\"color: green;\">Ryo Maezono<\/span> &#8211; &#8220;Quantum Monte Carlo study of solid sodium&#8221;<span style=\"color: green;\"><br \/>\nOswaldo Di\u00e9guez<\/span> &#8211; &#8220;How to choose your partner&#8221;<\/li>\n<li><b>October 17th:<\/b><br \/>\n<span style=\"color: red;\">Sian Joyce<\/span> &#8211; &#8220;NMR for beginners&#8221;<br \/>\n<span style=\"color: green;\">Arash Mostofi<\/span> &#8211; &#8220;Long-range interactions&#8221;<br \/>\n<span style=\"color: green;\">Peter Haynes<\/span> &#8211; &#8220;Runge-Kutta methods&#8221;<\/li>\n<li><b>October 24th:<\/b><br \/>\n<span style=\"color: green;\">G\u00e1bor Cs\u00e1nyi<\/span> &#8211; &#8220;The first DFT code with &#8216;plug &amp; play&#8217; basis modules&#8221;<br \/>\n<span style=\"color: green;\">Chris Skylaris<\/span> &#8211; &#8220;The resolution of identity Hartree energy approximation for localized basis sets&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/esdg24_10_2001.ps.gz\">slides<\/a> (gzipped PS)]<br \/>\n<span style=\"color: green;\">Yen Lee Loh<\/span> &#8211; &#8220;A little bit about tunnelling&#8221;<br \/>\n<span style=\"color: green;\">Peter Haynes<\/span> &#8211; &#8220;Finding neighbours&#8221;<\/li>\n<li><b>October 31st:<\/b><br \/>\n<span style=\"color: red;\">Chris Pickard<\/span> &#8211; &#8220;First principles theory of the EPR g-tensor in solids&#8221;<br \/>\n<span style=\"color: green;\">Igor Smolyarenko<\/span> &#8211; &#8220;Hunting for dragons in Kondo-land, or the uses of particle-hole symmetry breaking&#8221; [<a href=\"https:\/\/casinoqmc.net\/esdg_slides\/talk.ps.gz\">slides<\/a> (gzipped PS)]<br \/>\n<span style=\"color: green;\">Mike Payne<\/span> &#8211; &#8220;Bardeen&#8217;s transfer Hamiltonian formalism (for tunnelling)&#8221;<\/li>\n<li><b>November 7th:<\/b><br \/>\n<span style=\"color: red;\">Peter Haynes<\/span> &#8211; &#8220;Parallel 3D fast Fourier transforms and their application in<br \/>\nO(<i>N<\/i>) electronic structure calculations&#8221; [<a href=\"http:\/\/www.tcm.phy.cam.ac.uk\/~pdh1001\/Talks\/parallel_fft\/\">slides<\/a> (HTML\/PS\/PDF)]<br \/>\n<span style=\"color: green;\">Gavin Brown<\/span> &#8211; &#8220;How to make movies&#8221;<br \/>\n<span style=\"color: green;\">Martin Vogt<\/span> &#8211; &#8220;Causality and Kramers-Kronig relations&#8221;<\/li>\n<li><b>November 14th:<\/b><br \/>\n<span style=\"color: red;\">Arash Mostofi<\/span> &#8211; &#8220;Plane wave DFT calculations on a real space grid&#8221; [<a href=\"http:\/\/www.tcm.phy.cam.ac.uk\/~aam24\/TALKS\/esdg_total_energy.ps.gz\">slides<\/a> (gzipped PS)]<br \/>\n<span style=\"color: green;\">Angus Mackinnon<\/span> &#8211; &#8220;Quantum gears&#8221;<br \/>\n<span style=\"color: green;\">Simone Chiesa<\/span> &#8211; &#8220;Path integrals and quantum Monte Carlo&#8221;<\/li>\n<li><b>November 21st:<\/b><br \/>\n<span style=\"color: red;\">Martin Vogt<\/span> &#8211; &#8220;The G<i>W<\/i> approximation&#8221;<br \/>\n<span style=\"color: green;\">Oswaldo Di\u00e9guez<\/span> &#8211; &#8220;Decay properties of the density matrix&#8221;<br \/>\n<span style=\"color: green;\">Phil Hasnip<\/span> &#8211; &#8220;Dynamic duos &#8211; hot simulations of SrTiO<sub>3<\/sub>&#8220;<\/li>\n<li><b>November 28th:<\/b><br \/>\n&#8220;What I am going to do for my PhD research&#8221;<br \/>\n<span style=\"color: green;\">Neil Drummond<\/span> &#8211; &#8220;QMC investigation into the legitimacy of the many-body wave<br \/>\nfunction&#8221;<br \/>\n<span style=\"color: green;\">Andrij Nevidomskyy<\/span> &#8211; &#8220;<i>Ab initio<\/i> calculation of hyperfine constants using the PAW<br \/>\nmethod&#8221;<br \/>\n<span style=\"color: green;\">Rachel Strong<\/span> &#8211; &#8220;My PhD research&#8221;<br \/>\n<span style=\"color: green;\">Richard Clarke<\/span> &#8211; &#8220;Some weird stuff&#8221;<br \/>\nfollowed by <span style=\"color: red;\">General Discussion<\/span>.<\/li>\n<li><b>December 5th:<\/b><br \/>\n<span style=\"color: red;\">Xavier Blase<\/span> &#8211; &#8220;Growth mechanisms and properties of nanotubes, doped fullerenes and clathrates&#8221;<\/li>\n<\/ul>\n","protected":false},"excerpt":{"rendered":"<p>The Electronic Structure Discussion Group (ESDG) is a regular informal meeting of researchers from various Cambridge University departments (and several commutable universities in London) who are involved in research into computational electronic structure theory. It has been organized (mostly) by Mike Towler since 2001. ESDG meetings are intended to promote the exchange of ideas between &hellip; <a href=\"https:\/\/vallico.net\/casinoqmc\/esdg-talk-archive\/\" class=\"more-link\">Continue reading <span class=\"screen-reader-text\">ESDG talk archive<\/span> <span class=\"meta-nav\">&rarr;<\/span><\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"open","ping_status":"open","template":"","meta":{"jetpack_post_was_ever_published":false,"footnotes":""},"class_list":["post-4409","page","type-page","status-publish","hentry"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v27.3 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>ESDG talk archive - Quantum Monte Carlo<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/vallico.net\/casinoqmc\/esdg-talk-archive\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"ESDG talk archive - Quantum Monte Carlo\" \/>\n<meta property=\"og:description\" content=\"The Electronic Structure Discussion Group (ESDG) is a regular informal meeting of researchers from various Cambridge University departments (and several commutable universities in London) who are involved in research into computational electronic structure theory. It has been organized (mostly) by Mike Towler since 2001. ESDG meetings are intended to promote the exchange of ideas between &hellip; Continue reading ESDG talk archive &rarr;\" \/>\n<meta property=\"og:url\" content=\"https:\/\/vallico.net\/casinoqmc\/esdg-talk-archive\/\" \/>\n<meta property=\"og:site_name\" content=\"Quantum Monte Carlo\" \/>\n<meta property=\"article:modified_time\" content=\"2019-10-09T21:11:08+00:00\" \/>\n<meta property=\"og:image\" content=\"https:\/\/vallico.net\/casinoqmc\/wp-content\/uploads\/2013\/12\/Pd2.gif\" \/>\n<meta name=\"twitter:label1\" content=\"Est. reading time\" \/>\n\t<meta name=\"twitter:data1\" content=\"36 minutes\" \/>\n<script type=\"application\/ld+json\" class=\"yoast-schema-graph\">{\"@context\":\"https:\\\/\\\/schema.org\",\"@graph\":[{\"@type\":\"WebPage\",\"@id\":\"https:\\\/\\\/vallico.net\\\/casinoqmc\\\/esdg-talk-archive\\\/\",\"url\":\"https:\\\/\\\/vallico.net\\\/casinoqmc\\\/esdg-talk-archive\\\/\",\"name\":\"ESDG talk archive - Quantum Monte Carlo\",\"isPartOf\":{\"@id\":\"https:\\\/\\\/vallico.net\\\/casinoqmc\\\/#website\"},\"primaryImageOfPage\":{\"@id\":\"https:\\\/\\\/vallico.net\\\/casinoqmc\\\/esdg-talk-archive\\\/#primaryimage\"},\"image\":{\"@id\":\"https:\\\/\\\/vallico.net\\\/casinoqmc\\\/esdg-talk-archive\\\/#primaryimage\"},\"thumbnailUrl\":\"https:\\\/\\\/vallico.net\\\/casinoqmc\\\/wp-content\\\/uploads\\\/2013\\\/12\\\/Pd2.gif\",\"datePublished\":\"2013-12-30T02:13:43+00:00\",\"dateModified\":\"2019-10-09T21:11:08+00:00\",\"breadcrumb\":{\"@id\":\"https:\\\/\\\/vallico.net\\\/casinoqmc\\\/esdg-talk-archive\\\/#breadcrumb\"},\"inLanguage\":\"en-US\",\"potentialAction\":[{\"@type\":\"ReadAction\",\"target\":[\"https:\\\/\\\/vallico.net\\\/casinoqmc\\\/esdg-talk-archive\\\/\"]}]},{\"@type\":\"ImageObject\",\"inLanguage\":\"en-US\",\"@id\":\"https:\\\/\\\/vallico.net\\\/casinoqmc\\\/esdg-talk-archive\\\/#primaryimage\",\"url\":\"https:\\\/\\\/vallico.net\\\/casinoqmc\\\/wp-content\\\/uploads\\\/2013\\\/12\\\/Pd2.gif\",\"contentUrl\":\"https:\\\/\\\/vallico.net\\\/casinoqmc\\\/wp-content\\\/uploads\\\/2013\\\/12\\\/Pd2.gif\",\"width\":269,\"height\":189},{\"@type\":\"BreadcrumbList\",\"@id\":\"https:\\\/\\\/vallico.net\\\/casinoqmc\\\/esdg-talk-archive\\\/#breadcrumb\",\"itemListElement\":[{\"@type\":\"ListItem\",\"position\":1,\"name\":\"Home\",\"item\":\"https:\\\/\\\/vallico.net\\\/casinoqmc\\\/\"},{\"@type\":\"ListItem\",\"position\":2,\"name\":\"ESDG talk archive\"}]},{\"@type\":\"WebSite\",\"@id\":\"https:\\\/\\\/vallico.net\\\/casinoqmc\\\/#website\",\"url\":\"https:\\\/\\\/vallico.net\\\/casinoqmc\\\/\",\"name\":\"Quantum Monte Carlo\",\"description\":\"and the CASINO program\",\"potentialAction\":[{\"@type\":\"SearchAction\",\"target\":{\"@type\":\"EntryPoint\",\"urlTemplate\":\"https:\\\/\\\/vallico.net\\\/casinoqmc\\\/?s={search_term_string}\"},\"query-input\":{\"@type\":\"PropertyValueSpecification\",\"valueRequired\":true,\"valueName\":\"search_term_string\"}}],\"inLanguage\":\"en-US\"}]}<\/script>\n<!-- \/ Yoast SEO plugin. -->","yoast_head_json":{"title":"ESDG talk archive - Quantum Monte Carlo","robots":{"index":"index","follow":"follow","max-snippet":"max-snippet:-1","max-image-preview":"max-image-preview:large","max-video-preview":"max-video-preview:-1"},"canonical":"https:\/\/vallico.net\/casinoqmc\/esdg-talk-archive\/","og_locale":"en_US","og_type":"article","og_title":"ESDG talk archive - Quantum Monte Carlo","og_description":"The Electronic Structure Discussion Group (ESDG) is a regular informal meeting of researchers from various Cambridge University departments (and several commutable universities in London) who are involved in research into computational electronic structure theory. 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