QMC papers using CASINO

This page contains a partial list of articles published since 1994 that have involved the use of CASINO. In each case a link to the relevant online journal is supplied. Please help us to make the list more complete! If you have published a paper using CASINO then please either add the reference yourself (if you are an Editor) or ask Mike Towler: mdt26@cam.ac.uk.

  1. Diffusion quantum Monte Carlo study of excitonic complexes in two-dimensional transition-metal dichalcogenides
    E. Mostaani, M. Szyniszewski, C. H. Price, R. Maezono, M. Danovich, R. J. Hunt, N. D. Drummond and V. I. Fal’ko
    Phys. Rev. B 96, 075431 (2017) [ Link]
  2. Magnitude of pseudopotential localization errors in fixed node diffusion quantum Monte Carlo
    J. T. Krogel and P. R. C. Kent
    J. Chem. Phys. 146, 244101 (2017) [ Link]
  3. Shape and energy consistent pseudopotentials for correlated electron systems
    J. R. Trail and R. J. Needs
    J. Chem. Phys. 146, 204107 (2017) [link]
  4. A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface
    T. Tsatsoulis, F. Hummel, D. Usvyat, M. Schuetz, G. H. Booth, S. S. Binnie, M. J. Gillan, D. Alfe, A. Michaelides and A. Grueneis
    J. Chem. Phys. 146, 204108 (2017) [ Link]
  5. Performance of van der Waals Corrected Functionals for Guest Adsorption in the M2 (dobdc) Metal-Organic Frameworks
    B. Vlaisavljevich, J. Huck, Z. Hulvey, K. Lee, J. A. Mason, J. B. Neaton, J. R. Long, C. M. Brown, D. Alfe, A. Michaelides and B. Smit
    J. Phys. Chem. A 121, 4139 (2017) [ Link]
  6. Nanoscale pi-pi stacked molecules are bound by collective charge fluctuations
    J. Hermann, D. Alfe and A. Tkatchenko
    Nature Communications 8, 14052 (2017) [ Link]
  7. Quantum Monte Carlo study of the energetics of the rutile, anatase, brookite, and columbite TiO2 polymorphs
    J. Trail, B. Monserrat, P. Lopez Rios, R. Maezono, and R. J. Needs
    Phys. Rev. B 95, 121108(R) (2017) [ Link]
  8. Effective-range dependence of two-dimensional Fermi gases
    L. M. Schonenberg, P. C. Verpoort and G. J. Conduit
    Phys. Rev. A 96, 023619 (2017) [ Link]
  9. Puzzle of magnetic moments of Ni clusters revisited using quantum Monte Carlo method
    H.-W. Lee, C.-M. Chang and C.-R. Hsing
    J. Chem. Phys. 146, 084313 (2017) [ Link]
  10. Effective-range dependence of resonant Fermi gases
    L. M. Schonenberg and G. J. Conduit
    Phys. Rev. A 95, 013633 (2017) [ Link]
  11. New Insight into the Ground State of FePc: A Diffusion Monte Carlo Study
    T. Ichibha, Z. Hou, K. Hongo and R. Maezono
    Sci. Rep. 7, 2011 (2017) [ Link]
  12. High-pressure hydrogen sulfide by diffusion quantum Monte Carlo
    S. Azadi and T. D. Kuehne
    J. Chem. Phys. 146, 084503 (2017) [ Link]
  13. Barrier heights of hydrogen-transfer reactions with diffusion quantum monte carlo method
    X. Zhou and F. Wang
    J. Comp. Chem. 38, 798 (2017) [ Link]
  14. Diffusion Monte Carlo study of excitons and biexcitons in a mass-asymmetric electron–hole bilayer
    R. O. Sharma, L. K. Saini and B. P. Bahuguna
    Phys. Chem. Chem. Phys. 19, 20778 (2017) [ Link]
  15. Coupled Cluster and Quantum Monte-Carlo potential energy curves of the ground state of Be2 and Be2+ molecules
    S. Nasiri and M. Zahedi
    Comp. Theo. Chem. 1112, 27 (2017) [ Link]
  16. A benchmark study of Li2+, Li2-, LiH+ and LiH-: Quantum Monte-Carlo and coupled-cluster computations
    S. Nasiri and M. Zahedi
    Comp. Theo. Chem. 1114, 106 (2017) [ Link]
  17. Binding energies of trions and biexcitons in two-dimensional semiconductors from diffusion quantum Monte Carlo calculations
    M. Szyniszewski, E. Mostaani, N. D. Drummond and V. I. Fal’ko
    Phys. Rev. B 95, 081301(R) (2017) [ Link]
  18. Nature of the metallization transition in solid hydrogen
    S. Azadi, N. D. Drummond, and W. M. C. Foulkes
    Phys. Rev. B 95, 035142 (2017) [ Link]
  19. A quantum Monte Carlo study of the structural and electronic properties of small cationic and neutral lithium clusters
    BGA Brito, GQ Hai, L Candido
    J. Chem. Phys. 146, 174306 (2017) [link]
  20. Benchmarking the pseudopotential and fixed-node approximations in diffusion Monte Carlo calculations of molecules and solids
    R. Nazarov, L. Shulenburger, M. Morales and R. Q. Hood
    Phys. Rev. B 93, 094111 (2016) [ Link]
  21. Diffusion Monte Carlo for Accurate Dissociation Energies of 3d Transition Metal Containing Molecules
    Katharina Doblhoff-Dier, J. Meyer, P. E. Hoggan, G.-J. Kroes, and L. K. Wagner
    J. Chem. Theo. Comp. 12, 2583 (2016) [ Link]
  22. Low-pressure phase diagram of crystalline benzene from quantum Monte Carlo
    S. Azadi and R. E. Cohen
    J. Chem. Phys. 145, 064501 (2016) [ Link]
  23. Evidence for stable square ice from quantum Monte Carlo
    J. Chen, A. Zen, J. G. Brandenburg, D. Alfe and A. Michaelides
    Phys. Rev. B 94, 220102(R) (2016) [ Link]
  24. Jastrow correlation factor for periodic systems
    T. M. Whitehead, M. H. Michael and G. J. Conduit
    Phys. Rev. B 94, 035157 (2016) [ Link]
  25. Pseudopotentials for an ultracold dipolar gas
    T. M. Whitehead and G. J. Conduit
    Phys. Rev. A 93, 022706 (2016) [ Link]
  26. Toward Accurate Adsorption Energetics on Clay Surfaces
    A. Zen, L. M. Roch, S. J. Cox, X. L. Hu, S. Sorella, D. Alfe and A. Michaelides
    J. Phys. Chem. C 120, 26402 (2016) [ Link]
  27. Exploration of Brueckner orbital trial wave functions in diffusion Monte Carlo calculations
    M. J. Deible and K. D. Jordan
    Chem. Phys. Lett. 644, 117 (2016) [ Link]
  28. Calculating potential energy curves with fixed-node diffusion Monte Carlo: CO and N2
    A. D. Powell and R. Dawes
    J. Chem. Phys. 145, 224308 (2016) [ Link]
  29. Electron Correlation Effects in All-Metal Aromatic Clusters: A Quantum Monte Carlo Study
    J. Higino Damasceno, Jr., J. N. Teixeira Rabelo and L. Candido
    Inorg. Chem. 55, 7442 (2016) [ Link]
  30. Ground state properties of electron-hole bilayer: Mass-asymmetric effect
    R. O. Sharma, L. K. Saini and B. P. Bahuguna
    Phys. Rev. B 94, 205435 (2016) [ Link]
  31. Trail-Needs pseudopotentials in quantum Monte Carlo calculations with plane-wave/blip basis sets
    N. D. Drummond, J. R. Trail and R. J. Needs
    Phys. Rev. B 94, 165170 (2016) [ Link]
  32. Low-pressure phase diagram of crystalline benzene from quantum Monte Carlo
    S. Azadi, and R. E. Cohen
    J. Chem. Phys. 145, 064501 (2016) [Link]
  33. Trion formation in a two-dimensional hole-doped electron gas
    G. G. Spink, P. Lopez Rios, N. D. Drummond and R. J. Needs
    Phys. Rev. B 94, 041410(R) (2016) [link]
  34. Boosting the accuracy and speed of quantum Monte Carlo:
    Size consistency and time step

    Zen, A., Sorella, S., Gillan, M.J., Michaelides, A., Alfe, D.
    Phys. Rev. B 93, 241118(R) (2016) [link]
  35. Quasiparticle and excitonic gaps of one-dimensional carbon chains
    E. Mostaani, B. Monserrat, N.D. Drummond and C.J. Lambert
    Phys. Chem. Chem. Phys., 18, 14810 (2016) [link]
  36. Quantum Monte Carlo study of the energetics of small hydrogenated and fluoride lithium clusters
    N.L. Moreira, B.G.A. Brito, J.N. Teixeira Rabelo and L. Candido
    J. Comput. Chem. (2016) [link]
  37. QMC calculations of total energy and bond length of some polyatomic organic molecules
    S.A. Ekong and D.A. Oyegoke
    International Letters of Chemistry, Physics and Astronomy 64, 63 (2016)
  38. Pseudopotential for the two-dimensional contact interaction
    Whitehead, T. M.; Schonenberg, L. M.; Kongsuwan, N.; et al.
    Phys. Rev. A 93, 042702 (2016) [link]
  39. Water on hexagonal boron nitride from diffusion Monte Carlo
    Yasmine S. Al-Hamdani, Ming Ma, Dario Alfe, O. Anatole von Lilienfeld,
    and Angelos Michaelides
    The Journal of Chemical Physics 142, 181101 (2015) [link]
  40. Quantum Monte Carlo calculation of the binding energy of bilayer graphene
    E. Mostaani, N.D. Drummond and V.I. Fal’ko
    Phys. Rev. Lett. 115, 115501 (2015) [link]
  41. Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures
    N.D. Drummond, B. Monserrat, J.H. Lloyd-Williams, P. López Ríos, C.J. Pickard and R.J. Needs
    Nature Communications 6, 7749 (2015) [link]
  42. Three-particle complexes in two-dimensional semiconductors
    B. Ganchev, N.D. Drummond, I. Aleiner and V.I. Fal’ko
    Phys. Rev. Lett. 114, 107401 (2015) [link]
  43. Chemical accuracy from quantum Monte Carlo for benzene dimer
    S. Azadi and R. E. Cohen
    J. Chem. Phys. 143, 104301 (2015) [link]
  44. Systematic study of finite-size effects in quantum Monte Carlo calculations of real metallic systems
    S. Azadi and W.M.C. Foulkes
    J. Chem. Phys. 143, 102807 (2015) [link]
  45. A quantum Monte Carlo study on electron correlation effects in small aluminum hydride clusters
    J. Higino Damasceno, Jr., J.N. Teixeira Rabeloa and L. Candido
    New J. Chem. 39, 2195 (2015) [link]
  46. DMC and VMC calculations of the electric dipole moment and the ground-state total energy of hydrazine molecule using CASINO-code
    S.A. Ekong, V.A. Akpan, R.A.O. Osakwe and G.O. Okocha
    Advances in Physics Theories and Applications 46, ISSN (Paper)2224-719X ISSN (Online)2225-0638 (2015)
  47. Energy benchmarks for methane-water systems from quantum Monte Carlo and second-order Moller-Plesset calculations
    M.J. Gillan, D. Alfe and F.R. Manby
    J. Chem. Phys. 143, 102812 (2015) [link]
  48. Closed-shell variational quantum Monte Carlo simulation for the electric dipole moment calculation of hydrazine molecule using CASINO code
    S.A. Ekong, V.A. Akpan and D.A. Oyegoke
    Nigeria Journal of Pure and Applied Physics 6, 1 (2015)
  49. Quantum Monte Carlo for activated reactions at solid surfaces: Time well spent on stretched bonds
    P. E. Hoggan and A. Bouferguene
    Int. J. Quantum Chem. 114, 1150
    (2015) [link]
  50. Van der Waals interaction in a boron nitride bilayer
    C.-R. Hsing, C. Cheng, J.-P. Chou, C.-M. Chang and C.-M. Wei
    New J. Phys. 16, 113015 (2015) [link]
  51. Accurate potential energy curves of Li2 and LiH: A quantum Monte-Carlo (QMC) study
    S. Nasiri and M. Zahedi
    Chem. Phys. Lett. 634, 101 (2015) [link]
  52. Ground-state energy calculation of helium atom using quantum Monte Carlo CASINO-code
    S.A. Ekong, M.T. Oloye and D.A. Oyegoke
    Advances in Physics Theories and Applications 46, ISSN 2224-719X (Paper) ISSN 2225-0638 (Online) (2015)
  53. Comparison of polynomial approximations to speed up planewave-based quantum Monte Carlo calculations
    W.D. Parker, C.J. Umrigar, D. Alfe, F.R. Petruzielo, R.G. Hennig and J.W. Wilkins
    J. Comput. Phys. 287, 77 (2015) [link]
  54. Pseudopotential for the electron-electron interaction
    Lloyd-Williams, J. H.; Needs, R. J.; Conduit, G. J.
    Phys. Rev. B 92, 075106 (2015) [link]
  55. On the stability of ice 0, ice i, and Ih
    D. Quigley, D. Alfe and B. Slater
    J. Chem. Phys. 141, 161102 (2014) [link]
  56. Importance of high-angular-momentum channels in pseudopotentials for quantum Monte Carlo
    W.W. Tipton, N.D. Drummond and R.G. Hennig
    Phys. Rev. B 90, 125110 (2014) [link]
  57. Benchmarking the performance of density functional theory and point-charge force fields in their description of sI methane hydrate against diffusion Monte Carlo
    S.J. Cox, M.D. Towler, D. Alfè and A. Michaelides
    J. Chem. Phys. 140, 174703 (2014) [link]
  58. Comparison of smooth Hartree-Fock pseudopotentials
    J. R. Trail and R. J. Needs
    J. Chem. Theory Comput.10, 2049 (2014) [link]
  59. Dissociation of high-pressure solid molecular hydrogen: a quantum Monte Carlo and anharmonic vibrational study
    S. Azadi, B. Monserrat, W. M. C. Foulkes, and R. J. Needs
    Phys. Rev. Lett. 112, 165501 (2014) [link]
  60. Compression algorithm for multi-determinant wave functions
    G. L. Weerasinghe, P. López Ríos, and R. J. Needs
    Phys. Rev. E 89, 023304 (2014) [link]
  61. Quantum Monte Carlo and high-level ab initio molecular orbital investigation of dissociation channels of the positronic alkali-metal hydrides, [XH;e+] (X=Li, Na,  K)
    Y. Yamada, Y. Kita, M. Tachikawa, M.D. Towler, and R.J. Needs
    Eur. Phys.  Jour. D 68, 63 (2014) [link]
  62. Analyzing the errors of DFT approximations for compressed water systems
    D. Alfe, A.P. Bartok, G. Csanyi and M. J. Gillan
    J. Chem. Phys. 140, 014104 (2014) [link]
  63. Binding energies of small lithium clusters: A comparison of different theoretical calculations
    B.G.A. Brito, L. Candido, J.N. Teixeira Rabelo and G.-Q. Hai
    Chem. Phys. Lett. 616, 212 (2014) [link]
  64. Hard numbers for large molecules: Toward exact energetics for supramolecular systems
    A. Ambrosetti, D. Alfe, R.A. DiStasio, Jr. and A. Tkatchenko
    J. Phys. Chem. Lett. 5, 849 (2014) [link]
  65. Variational Monte Carlo and diffusion Monte Carlo studies of the 1st and 2nd ionization energies of H2
    O. Ebomwonyi, E.E. Enukpere, B.E. Iyorzor and M.I. Babalola
    Nig. Journal of App. Sc. 32, 87 (2014)
  66. A quantum Monte Carlo study on electron correlation in all-metal aromatic clusters MAl4 (M = Li, Na, K, Rb, Cu, Ag and Au)
    B.G.A. Brito, G.-Q. Hai, J.N. Teixeira Rabelo and L. Candido
    Phys. Chem. Chem. Phys. 16, 8639 (2014) [link]
  67. Density matrix quantum Monte Carlo
    N.S. Blunt, T.W. Rogers, J.S. Spencer and W.M.C. Foulkes
    Submitted (2013) [link]
  68. Anomalous nonadditive dispersion interactions in systems of three one-dimensional wires
    A.J. Misquitta, R. Maezono, N.D. Drummond, A.J. Stone and R.J. Needs
    Phys. Rev. B 89, 045140 (2014) [link]
  69. Generalized local-density approximation and one-dimensional uniform electron
    gases
    Loos, P.-F.
    Phys. Rev. A 89 052523 (2014) [link]
  70. Uniform electron gases. II. The generalized local density approximation in
    one dimension
    Loos, P.-F., Ball, C.J, and Gill, P.M.W.
    J. Chem. Phys. 140 18A524 (2014) [link]
  71. On the room-temperature phase diagram of high pressure hydrogen: An ab initio molecular dynamics perspective and a diffusion Monte Carlo study>
    Chen, J., Ren, X., Li, X.-Z., Alfè, D. and Wang, E.
    J. Chem. Phys. 141 024501 (2014) [link]
  72. li>High-fidelity pseudopotentials for the contact interaction
    Bugnion, P. O.; Rios, P. Lopez; Needs, R. J.; et al.
    Phys. Rev. A 90,033626 (2014) [link]

  73. Quantum Monte Carlo study of high pressure solid molecular hydrogen
    S. Azadi, W.M.C. Foulkes and T.D. Kuehne
    New Journal of Physics 15, 113005 (2013) [link]
  74. Energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid water
    D. Alfè, A. Bartok, G. Csanyi and M. J. Gillan
    J. Chem. Phys. 138, 221102 (2013) [link]
  75. First-principles energetics of water clusters and ice: A many-body analysis
    M. J. Gillan, D. Alfè, A. Bartok and G. Csanyi
    J. Chem. Phys. 139, 244504 (2013) [link]
  76. Ferromagnetic spin correlations in a few-fermion system
    P.O. Bugnion and G.J. Conduit
    Phys. Rev. A 87 (2013)  [link]
  77. Quantum Monte Carlo study of the two-dimensional ferromagnet
    G.J. Conduit
    Phys. Rev. B 87 (2013)  [link]
  78. Itinerant ferromagnetism with finite-ranged interactions
    C.W. von Keyserlingk and G.J. Conduit
    Phys. Rev. B 87 (2013)  [link]
  79. Ground state of a spin-crossover molecule calculated by diffusion Monte Carlo
    A. Droghetti, D. Alfè, and S. Sanvito
    Phys. Rev. B 87, 205114 (2013) [link]
  80. Fate of density functional theory in the study of high-pressure solid hydrogen
    S. Azadi and W.M.C. Foulkes
    Phys. Rev. B 88, 014115 (2013) [link]
  81. Pseudopotentials for correlated electron systems
    J.R. Trail and R.J. Needs
    J. Chem. Phys. 139, 014101 (2013) [link]
  82. Quantum Monte Carlo studies of 13-atom simple metallic clusters
    C.R. Hsing, P. López Ríos, R.J. Needs, and C.M. Wei
    Phys. Rev. B 88, 165412 (2013) [link]
  83. Quantum Monte Carlo study of the three-dimensional spin-polarized homogeneous electron gas
    G. G. Spink, N. D. Drummond and R. J. Needs
    Phys. Rev. B 88,  085121 (2013) [link]
  84. Quantum Monte Carlo calculation of the Fermi liquid parameters of the two-dimensional homogeneous electron gas
    N. D. Drummond and R. J. Needs
    Phys. Rev. B 88, 035133 (2013) [link]
  85. Excitons and biexcitons in symmetric electron-hole bilayers
    R. Maezono, P. López Ríos, T. Ogawa, and R.J. Needs
    Phys. Rev. Lett. 110, 216407 (2013) [link]
  86. Optical recombination of biexcitons in semiconductors
    M. Bauer, J. Keeling, M.M. Parish, P. López Ríos and P.B. Littlewood.
    Phys. Rev. B 87 035302 (2013)  [link]
  87. Diffusion quantum Monte Carlo calculation of the quasiparticle effective mass of the two-dimensional homogeneous electron gas
    N.D. Drummond and R.J. Needs
    Phys. Rev. B 87, 045131 (2013) [link]
  88. The effect of quantization on the FCIQMC sign problem
    M.H. Kolodrubetz, J.S. Spencer, B.K. Clark and W.M.C. Foulkes
    J. Chem. Phys. 138, 024110 (2013) [link]
  89. Correlation effects on aromaticity of Be32- cluster: a quantum Monte Carlo study
    Brito, B. G. A., Hai, G.-Q., and Candido, L.
    Chem. Phys. Lett. 586, 108–110 (2013) [link]
  90. Quantum Monte Carlo simulation of carbon monoxide reactivity when adsorbed at metal and oxide catalyst surfaces: trial wave-functions with exponential type basis and quasi-exact three-body correlation
    Hoggan, P. E.
    Int. J. Quantum Chem 113, 277–285 (2013) [link]
  91. The importance of electron correlation on stacking interaction of adenine-thymine base-pair step in B-DNA: a quantum Monte Carlo study
    Hongo, K., Cuong, N. T., and Maezono, R.
    J. Chem. Theory Comput. 9, 1081–1086 (2013) [link]
  92. Uniform electron gases. I. Electrons on a ring
    Loos, P.-F., and Gill, P. M. W.
    J. Chem. Phys. 138 (2013) [link]
  93. GPGPU for orbital function evaluation with a new updating scheme
    Uejima, Y., and Maezono, R.
    J. Comput. Chem. 34, 83–94 (2013) [link]
  94. One-electron atom/ions and two-electron atoms/ions: A QMC study
    O. Ebomwonyi, I.E.B. Enukpere and E. Emmanuel
    Advances in Physics Theories and Applications 24, ISSN 2224-719X (Paper) ISSN 2225-0638 (Online) (2013)
  95. Establishing the ground state of the disjoint diradical tetramethyleneethane with quantum Monte Carlo
    Z.D. Pozun, X. Su and K.D. Jordan
    J. Am. Chem. Soc. 135, 13862 (2013) [link]
  96. Correlation consistent Gaussian basis sets for H, B-Ne with Dirac-Fock AREP pseudopotentials: applications in quantum Monte Carlo calculations
    Xu, J., Deible, M. J., Peterson, K. A., and Jordan, K. D.
    J. Chem. Theory Comput. 9, 2170–2178 (2013) [link]
  97. Energetics of waters clusters: assessing the accuracy of quantum Monte Carlo and density functional theory
    M.J. Gillan, F.R. Manby, M.D. Towler and D. Alfè
    J. Chem. Phys. 136, 244105 (2012) [link]
  98. Framework for constructing generic Jastrow correlation factors
    P. López Ríos, P. Seth, N.D. Drummond, and R.J. Needs
    Phys. Rev. E 86, 036703 (2012) [link]
  99. First-principles modelling of non-covalent interactions in supramolecular systems: the role of many-body effects
    A. Tkatchenko, D. Alfè and K. Kwang
    Journal of Chemical Theory and Computation 8, 4317 (2012) [link]
  100. The sign problem and population dynamics in the full configuration interaction quantum Monte Carlo method
    J.S. Spencer, N.S. Blunt, and W.M.C. Foulkes
    J. Chem. Phys. 136, 054110 (2012) [link]
  101. Adsorption of a water molecule on MgO (100) surface as described by cluster and slab models
    O. Karaltis, D. Alfè, M. J. Gillan and K. D. Jordan
    Phys. Chem. Chem. Phys. 14, 7846 (2012) [link]
  102. Quantum Monte Carlo study of high-pressure cubic TiO2
    Abbasnejad, M., Shojaee, E., Mohammadizadeh, M. R., Alaei, M., and Maezono, R.
    Appl. Phys. Lett. 100 (2012) [link]
  103. Quantum Monte Carlo study of small aluminum clusters Al-n (n=2-13)
    Candido, L., Teixeira Rabelo, J. N., Da Silva, J. L. F., and Hai, G.-Q.
    Phys. Rev. B 85 (2012) [link]
  104. A benchmark quantum Monte Carlo study of the ground state chromium dimer
    Hongo, K., and Maezono, R.
    Int. J. Quantum Chem. 112, 1243–1255 (2012) [link]
  105. Diffusion quantum Monte Carlo study of the equation of state and point defects in aluminum
    Hood, R. Q., Kent, P. R. C., and Reboredo, F. A.
    Phys. Rev. B 85 (2012) [link]
  106. Quantum Monte Carlo investigations of adsorption energetics on graphene
    Hsing, C. R., Wei, C. M., and Chou, M. Y.
    J. Phys.: Cond. Mat. 24 (2012) [link]
  107. Quantum Monte Carlo study of the binding of a positron to polar molecules
    Kita, Y., and Tachikawa, M.
    in Advances in quantum Monte Carlo (Tanaka, S and Rothstein, SM and Lester, WA, Ed.), pp 157–173 (2012)
  108. Diffusion Monte Carlo study of bond dissociation energies for BH2, B(OH)2, BCl2, and BCl
    Li, H., Cheng, X., and Zhang, H.
    Chinese J. Chem. Phys. 25, 65–69 (2012) [link]
  109. Quantum Monte Carlo study of pressure-induced B3-B1 phase transition in GaAs
    Ouma, C. N. M., Mapelu, M. Z., Makau, N. W., Amolo, G. O., and Maezono, R.
    Phys. Rev. B 86 (2012) [link]
  110. Framework for solvation in quantum Monte Carlo
    Schwarz, K. A., Sundararaman, R., Letchworth-Weaver, K., Arias, T. A., and Hennig, R. G.
    Phys. Rev. B 85 (2012) [link]
  111. Diffusion monte carlo study of the hydrogen molecules adsorbed on C4H3Li
    Jiang, X., Cheng, X., Chen, G., and Zhang, H.
    Int. J. Quantum Chem. 112, 2627–2631 (2012) [link]
  112. Relative advantages of quantum Monte Carlo simulation for changing electron correlation: CO reactions on copper and platinum catalysts
    P.E. Hoggan and A. Bouferguene
    Advances in Quantum Chemistry Proceedings of MEST 2012: Electronic Structure Methods with Applications to Experimental Chemistry, Chap. 5
  113. Comparison of quantum Monte Carlo with time-dependent and static density-functional theory calculations of diamondoid excitation energies and Stokes shifts
    F. Marsusi, J. Sabbaghzadeh and N. D. Drummond
    Phys. Rev. B 84, 245315 (2011) [link]
  114. Quantum Monte Carlo study of a positron in an electron gas
    N.D. Drummond, P. López Ríos, R.J. Needs and C.J. Pickard
    Phys. Rev. Lett 107, 207402 (2011) [link], [Auxiliary material]
  115. Ground state properties of the one-dimensional electron liquid
    R.M. Lee and N.D. Drummond
    Phys. Rev. B 83, 245114 (2011) [arxiv, link]
  116. Hydrogen bonds and van der Waals forces in ice at ambient and high pressure
    B. Santra, J. Klimes, D. Alfè, A. Tkatchenko, B. Slater, A. Michaelides, R. Car and M. Scheffler
    Phys. Rev. Lett. 107, 185701 (2011) [link]
  117. Strategies for improving the efficiency of quantum Monte Carlo calculations
    R.M. Lee, G.J. Conduit, N. Nemec, P. López Ríos and N.D. Drummond
    Phys. Rev. E 83, 066706 (2011) [arxiv, link]
  118. Petascale computing opens new vistas for quantum Monte Carlo
    M.J.Gillan, M.D. Towler and D.Alfè
    Psi-k Highlight of the Month (February, 2011) [link]
  119. Adsorption and diffusion of water on graphene from first principles
    J. Ma, A. Michaelides, D. Alfè, L. Schimka, G. Kresse and E. Wang
    Phys. Rev. B 84, 033402 (2011) [link]
  120. Quantum Monte Carlo calculation of the zero-temperature phase diagram of the
    two-component fermionic hard-core gas in two dimensions
    N.D. Drummond, N.R. Cooper, R.J. Needs and G.V. Shlyapnikov
    Phys. Rev. B 83, 195429 (2011) [link]
  121. Binding of hydrogen on benzene, coronene and graphene from quantum Monte Carlo calculations
    J. Ma, A. Michaelides and D. Alfè
    J.  Chem.Phys. 134, 134701 (2011) [link]
  122. The lithium-thiophene riddle revisited
    M. Korth, S. Grimme and M.D. Towler
    J. Chem. Phys. 115, 11734 (2011) [link]
  123. Quantum Monte Carlo, or, how to solve the many-particle Schrödinger equation accurately whilst retaining favourable scaling with system size
    M.D. Towler
    in ‘Computational Methods for Large Systems‘ (Wiley, 2011) [link]
  124. Ab initio quantum Monte Carlo study of the binding of a positron to alkali-metal hydrides
    Y. Kita, R. Maezono, M. Tachikawa, M.D. Towler and R. J. Needs
    J. Chem. Phys. 135, 054108 (2011) [link]
  125. Accuracy of quantum Monte Carlo methods for point defects in solids
    Parker, W. D., Wilkins, J. W., and Hennig, R. G.
    Phys. Stat. Solidi B 248, 267–274 (2011) [link]
  126. Quantum chemical assessment of the binding energy of CuO+
    Rezabal, E., Gauss, J., Matxain, J. M., Berger, R., Diefenbach, M., and Holthausen, M. C.
    J. Chem. Phys. 134 (2011) [link]
  127. Acceleration of a QM/MM-QMC simulation using GPU
    Uejima, Y., Terashima, T., and Maezono, R.
    J. Comput. Chem. 32, 2264–2272 (2011) [link]
  128. Diamondoid molecules behavior prediction by ab initio methods
    E. Silvano de Araujo, G.A Mansoori, Y. Xue and P. Barros de Araujoa
    Physics Express 1, 67 (2011)
  129. Diamond to beta-tin phase transition in Si within diffusion quantum Monte Carlo
    R. Maezono, N. D. Drummond, A. Ma and R. J. Needs
    Phys. Rev. B 82, 184108 (2010) [link]
  130. A variational Monte Carlo study of positronic compounds using inhomogeneous
    backflow transformations
    Y. Kita, M. Tachikawa, N. D. Drummond and R. J. Needs
    Chem. Lett. 39, 1136 (2010) [link]
  131. Bulk and surface energetics of a lithium hydride crystal: Benchmarks from quantum Monte Carlo and quantum chemistry
    S. J. Binnie, S. J. Nolan, N. D. Drummond, D. Alfè, N. L. Allan, F. R. Manby and M.J. Gillan
    Phys. Rev. B 82, 165431 (2010) [link]
  132. High-temperature high-pressure properties of silica from quantum Monte Carlo
    K.P. Driver, R.E. Cohen, Z. Wu, B. Militzer, P. López Ríos, M.D. Towler, R.J. Needs, and J.W. Wilkins
    Proc. Natl. Acad. Sci. USA, 107, 9519 (2010) [link]
  133. Fundamental high-pressure calibration from all-electron quantum Monte calculations
    K.P. Esler, R.E. Cohen, B. Militzer, J. Kim, R.J. Needs, and M.D. Towler
    Phys. Rev. Lett. 104, 185702 (2010) [link]
  134. Methods for calculating forces within quantum Monte Carlo
    A. Badinski, P.D. Haynes, J,R, Trail, and R.J. Needs
    J. Phys.: Condens. Matter 22, 074202 (2010) [link]
  135. Benchmark all-electron ab initio quantum Monte Carlo calculations for small molecules
    N. Nemec, M.D. Towler and R.J. Needs
    J. Chem. Phys. 132, 034111 (2010) [link]
  136. Continuum variational and diffusion quantum Monte Carlo calculations
    R.J. Needs, M.D. Towler, N.D. Drummond and P. López Ríos.
    J. Phys.: Condens. Matter 22, 023201 (2010) [link]
  137. Diffusion Monte Carlo: exponential scaling of computational cost for large systems
    N. Nemec
    Phys. Rev. B 81, 035119 (2010) [link]
  138. Ultracold atoms at unitarity within quantum Monte Carlo methods
    Andrew J. Morris, P. López Ríos, and R. J. Needs
    Phys Rev A 81, 033619 (2010) [link]
  139. Systematic reduction of sign errors in many-body calculations of atoms and molecules
    Bajdich, M., Tiago, M. L., Hood, R. Q., Kent, P. R. C., and Reboredo, F. A.
    Phys. Rev. Lett. 104 (2010) [link]
  140. Size dependence of the bulk modulus of semiconductor nanocrystals from first-principles calculations
    Cherian, R., Gerard, C., Mahadevan, P., Cuong, N. T., and Maezono, R.
    Phys. Rev. B 82 (2010) [link]
  141. Efficient method for the quantum Monte Carlo evaluation of the static density response function of a many-electron system
    Gaudoin, R., and Pitarke, J. M.
    Phys. Rev. B 81 (2010) [link]
  142. Benchmark quantum Monte Carlo calculations of the ground-state kinetic, interaction and total energy of the three-dimensional electron gas
    Gurtubay, I. G., Gaudoin, R., and Pitarke, J. M.
    J. Phys.: Cond. Mat. 22 (2010) [link]
  143. High-pressure phases of calcium: density-functional theory and diffusion quantum Monte Carlo approach
    Teweldeberhan, A. M., Dubois, J. L., and Bonev, S. A.
    Phys. Rev. Lett. 105 (2010) [link]
  144. Optimum and efficient sampling for variational quantum Monte Carlo
    Trail, J. R., and Maezono, R.
    J. Chem. Phys. 133 (2010) [link]
  145. Quantum Monte Carlo calculations of bond dissociation energies for some nitro and amino molecules
    Zhang, H., Cheng, X.-L., and Chiesa, S.
    Int. J. Quantum Chem. 111, 4452–4456 (2011) [link]
  146. Random number generators tested on quantum Monte Carlo simulations
    Hongo, K., Maezono, R., and Miura, K.
    J. Comput. Chem. 31, 2186–2194 (2010) [link]
  147. Application of the diffusion Monte Carlo method to the binding of excess electrons to water clusters
    Xu, J., and Jordan, K. D.
    J. Phys. Chem. A 114, 1364–1366 (2010) [link]
  148. Failure of Conventional Density Functionals for the Prediction of Molecular Crystal Polymorphism: A Quantum Monte Carlo Study
    K. Hongo, M.A. Watson, R.S. Sanchez-Carrera, T. Iitaka and A. Aspuru-Guzik
    J. Phys. Chem. Lett. 1, 1789 (2010)
    [link]
  149. Inhomogeneous phase formation on the border of itinerant ferromagnetism
    G.J. Conduit, A.G. Green and B.D. Simons
    Phys. Rev. Lett. 103, 207201 (2009) [link]
  150. Quantum Monte Carlo calculation of the energy band and quasiparticle effective mass of the two-dimensional Fermi fluid
    N.D. Drummond and R.J. Needs
    Phys. Rev. B 80, 245104 (2009) [link]
  151. Pilot waves, Bohmian metaphysics, and the foundations of quantum mechanics
    M.D. Towler (2009) [link]
  152. Ab initio quantum Monte Carlo study of the positronic hydrogen cyanide molecule
    Y. Kita, R. Maezono, M. Tachikawa, M.D. Towler, R.J. Needs
    J. Chem. Phys. 131, 134310 (2009) [link]
  153. Quantum Monte Carlo studies of covalent and metallic clusters: accuracy of density functional approximations
    C.R. Hsing, C.M. Wei, N.D. Drummond and R.J. Needs
    Phys. Rev. B 79, 245401 (2009) [link]
  154. Exciton-exciton interaction and biexciton formation in bilayer systems
    R.M. Lee, N.D. Drummond, and R.J. Needs
    Phys. Rev. B 79, 125308 (2009) [link]
  155. Melting of iron under Earth’s core conditions from quantum Monte Carlo free energy calculations
    E. Sola and D. Alfè
    Phys. Rev. Lett. 103, 078501 (2009) [link]
  156. Phase diagram of the low-density two-dimensional homogeneous electron gas
    N.D. Drummond and R.J. Needs
    Phys. Rev. Lett. 102, 126402 (2009) [link] (paper) [link] (auxiliary material)
  157. Quantum Monte Carlo study of the ground state of the two-dimensional Fermi fluid
    N.D. Drummond and R.J. Needs
    Phys. Rev. B 79, 085414 (2009) [link]
  158. The water-benzene interaction: insight from electronic structure theories
    J. Ma, D. Alfè, A. Michaelides and E. G. Wang
    J. Chem. Phys. 130, 154303 (2009) [link]
  159. Benchmarking DFT surface energies with quantum Monte Carlo
    S. Binnie, E. Sola, D. Alfè and M. J. Gillan
    Molecular Simulation 35, 609-612 (2009) [link]
  160. Equation of state of hexagonal closed packed iron under Earth’s core conditions from quantum Monte Carlo calculations
    E. Sola, J.P. Brodholt and D. Alfè
    Phys. Rev. B 79, 024107 (2009) [link]
  161. Optimization of many-body wave function
    Maezono, R.
    J. Comput. Theor. Nanosci. 6, 2474–2482 (2009) [link]
  162. Linear and nonlinear susceptibilities from diffusion quantum Monte Carlo: application to periodic hydrogen chains
    Umari, P., and Marzari, N.
    J. Chem. Phys. 131 (2009) [link]
  163. Ab initio biomolecular calculations using quantum Monte Carlo combined with the fragment molecular orbital method
    R. Maezono, H. Watanabe and S. Tanaka Advances in Quantum Monte Carlo,
    ACS Symposium Series 953, Chap. 10, 141 (2009) [link]
  164. Energy derivatives in quantum Monte Carlo involving the zero-variance property
    A. Badinski, J.R. Trail, and R.J. Needs
    J. Chem. Phys. 129, 224101 (2008) [link]
  165. Diffusion Monte Carlo study of a valley degenerate electron gas and application to quantum dots
    G.J. Conduit and P.D. Haynes
    Phys. Rev. B 78, 195310 (2008) [link]
  166. Finite-size errors in continuum quantum Monte Carlo calculations
    N.D. Drummond, R.J. Needs, A. Sorouri and W.M.C. Foulkes
    Phys. Rev. B 78, 125106 (2008) [link]
  167. Quantum Monte Carlo study of porphyrin transition metal complexes
    J. Koseki, R. Maezono, M. Tachikawa, M.D. Towler and R.J. Needs
    J. Chem. Phys. 129, 085103 (2008) [link]
  168. Spectroscopic data for the LiH molecule from pseudopotential quantum Monte Carlo calculations
    J.R. Trail and R.J. Needs
    J. Chem. Phys. 128, 204103 (2008) [link]
  169. Hydrogen dissociation on Mg(0001) studied via quantum Monte Carlo calculations
    M. Pozzo and D. Alfè
    Phys. Rev. B 78, 245313 1-5 (2008) [link]
  170. Heavy-tailed random error in quantum Monte Carlo
    J.R. Trail
    Phys. Rev. E 77, 016703 (2008) [link]
  171. Alternative sampling for variational quantum Monte Carlo
    J.R. Trail
    Phys. Rev. E 77, 016704 (2008) [link]
  172. Nodal Pulay terms for accurate diffusion quantum Monte Carlo forces
    A. Badinski, P.D. Haynes and R.J. Needs
    Phys. Rev. B 77 085111 (2008) [link]
  173. Structural properties and enthalpy of formation of magnesium hydride from quantum Monte Carlo calculations
    M. Pozzo and D. Alfè
    Phys. Rev. B 77, 104103 1-8 (2008) [link]
  174. First-principles studies of the metallization and the equation of state of solid helium
    Khairallah, S. A., and Militzer, B.
    Phys. Rev. Lett. 101 (2008) [link]
  175. Model systems for exploring electron correlation effects in the buckling of SiSi dimers on the Si(100) surface
    Lampart, W. M., Schofield, D. P., Christie, R. A., and Jordan, K. D.
    Mol. Phys. 106, 1697–1702 (2008) [link]
  176. Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer
    Matxain, J. M., Rezabal, E., Lopez, X., Ugalde, J. M., and Gagliardi, L.
    J. Chem. Phys. 128 (2008) [link]
  177. Piris natural orbital functional study of the dissociation of the radical helium dimer
    Piris, M., Matxain, J. M., and Ugalde, J. M.
    J. Chem. Phys. 129 (2008) [link]
  178. Optical spectra and exchange-correlation effects in molecular crystals
    Sai, N., Tiago, M. L., Chelikowsky, J. R., and Reboredo, F. A.
    Phys. Rev. B 77 (2008) [link]
  179. Quantum Monte Carlo calculations of the potential energy curve of the helium dimer
    Springall, R., Per, M. C., Russo, S. P., and Snook, I. K.
    J. Chem. Phys. 128 (2008) [link]
  180. Neutral and charged excitations in carbon fullerenes from first-principles many-body theories
    Tiago, M. L., Kent, P. R. C., Hood, R. Q., and Reboredo, F. A.
    J. Chem. Phys. 129 (2008) [link]
  181. Quantum Monte Carlo assessment of the relevance of electronic correlations in defects and EOS in metals
    R.Q. Hood, A.J. Williamson, J.L. Dubois, F.A. Reboredo
    LLNL-TR-401216 (2008) [link]
  182. Quantum Monte Carlo calculations of the surface energy of an electron gas
    B. Wood, N.D.M. Hine, W.M.C. Foulkes and P. Garcia-Gonzalez
    Phys. Rev. B 76, 035402 (2007) [link]
  183. Localization lengths over metal to band insulator transitions
    N.D.M. Hine and W.M.C. Foulkes
    J. Phys.: Cond. Mat. 19, 506212 (2007) [link]
  184. Accurate forces in quantum Monte Carlo calculations with non-local pseudopotentials
    A. Badinski and R.J. Needs
    Phys. Rev. E 76, 036707 (2007) [link]
  185. Dissociation energy of the water dimer from quantum Monte Carlo calculations
    I.G. Gurtubay and R.J. Needs
    J. Chem. Phys. 127, 124306 (2007) [link]
  186. Van der Waals interactions between thin metallic wires and layers
    N.D. Drummond and R.J. Needs
    Phys. Rev. Lett. 99, 166401 (2007) [link]
  187. Energies of the first-row atoms from quantum Monte Carlo
    M.D. Brown, J.R. Trail, P. López Ríos and R.J. Needs
    J. Chem. Phys. 126, 224110 (2007) [link]
  188. Fragmentation method combined with quantum Monte Carlo calculations
    R. Maezono, H. Watanabe, S. Tanaka, M.D. Towler, and R.J. Needs
    J. Phys. Soc. Jpn. 76 064301 (2007) [link]
  189. Equation of state and Raman frequency of diamond from quantum Monte Carlo
    R. Maezono, A. Ma, M.D. Towler, and R.J. Needs
    Phys. Rev. Lett. 98, 025701 (2007) [link]
  190. Hellman-Feynman operator sampling in Diffusion Monte Carlo calculations
    Gaudoin, R., and Pitarke, J. M
    Phys. Rev. Lett. 99 (2007) [link]
  191. Quantum Monte Carlo modeling of the spherically averaged structure factor of a many-electron system
    Gaudoin, R., and Pitarke, J. M.
    Phys. Rev. B 75 (2007) [link]
  192. Diffusion Monte Carlo study of correlation in the hydrogen molecule
    Hongo, K., Kawazoe, Y., and Yasuhara, H.
    Int. J. Quantum Chem. 107, 1459–1467 (2007) [link]
  193. Metal ion dependent adhesion sites in integrins: A combined DFT and QMC study on Mn2+
    Sebastian, E. S., Matxain, J. M., Eriksson, L. A., Stote, R. H., Dejaegere, A., Cossio, F. P., and Lopez, X.
    J. Phys. Chem. B 111, 9099–9103 (2007) [link]
  194. The quantum Monte Carlo method
    M.D. Towler
    Phys. Stat. Solidi 243, 2573 (2006) [link]
  195. Quantum Monte Carlo calculations of the dissociation energy of the water dimer
    N.A. Benedek, I.K. Snook, M.D. Towler and R.J. Needs
    J. Chem. Phys. 125, 104302 (2006) [link]
  196. Inhomogeneous backflow transformations in quantum Monte Carlo
    P. López Ríos, A. Ma, N.D. Drummond, M.D. Towler and R.J. Needs
    Phys. Rev. E 74, 066701 (2006) [link]
  197. Improved many-electron wavefunctions from plasmon normal modes
    B. Wood and W.M.C. Foulkes
    J. Phys.: Cond. Mat. 18, 2305 (2006) [link]
  198. The energetics of oxide surfaces by quantum Monte Carlo
    D. Alfè  and M. J. Gillan
    J. Phys.: Cond. Mat. 18,  L435 (2006) [link]
  199. Quantum Monte Carlo study of the Ne atom and the Ne+ ion
    N.D. Drummond, P. López Ríos, A. Ma, J.R. Trail, G. Spink, M.D. Towler and R.J. Needs
    J. Chem. Phys. 124, 224104 (2006) [link]
  200. Quantum Monte Carlo, density functional theory, and pair-potential studies of solid neon
    N.D. Drummond and R.J. Needs
    Phys. Rev. B 73, 024107 (2006) [link]
  201. Quantum Monte Carlo calculations of the disociation energies of three-electron hemibonded radical cationic dimers
    I.G. Gurtubay, N.D. Drummond, M.D. Towler and R.J. Needs
    J. Chem. Phys. 124, 024318 (2006)
    [link]
  202. Diffusion Monte Carlo study of atomic systems from Li to Ne
    Hongo, K., Kawazoe, Y., and Yasuhara, H.
    Mater. Trans. 47, 2612–2616 (2006) [link]
  203. Quantum Monte Carlo study of electron correlation in chromium-doped silicon cluster [email protected]12
    Hongo, K., Kumar, V., Kawazoe, Y., and Yasuhara, H.
    Mater. Trans. 47, 2617–2619 (2006) [link]
  204. Exchange-correlation energy in molecules: a variational quantum Monte Carlo study
    Hsing, C. R., Chou, M. Y., and Lee, T. K.
    Phys. Rev. A 74 (2006) [link]
  205. The influence of correlation on the interpretation of Hund’s multiplicity rule: A quantum Monte Carlo study
    T. Oyamada, K. Hongo, Y. Kawazoe and H. Yasuhara
    J. Chem. Phys. 125, 014101 (2006) [link]
  206. Nondissociative adsorption of H2 molecules in light-element-doped fullerenes
    Y.-H. Kim, Y. Zhao, A. Williamson, M.J. Heben and S.B. Zhang
    Phys. Rev. Lett. 96, 016102 (2006) [link]
  207. Designing opto-electronic nanomaterials using first principles simulations
    A.J. Williamson
    NSTI-Nanotech, www.nsti.org, ISBN 0-9767985-6-5 Vol. 1, (2006)
  208. Variance minimization scheme for optimizing Jastrow factors
    N.D. Drummond and R.J. Needs
    Phys. Rev. B 72, 085124 (2005) [link]
  209. Schottky defect formation energy in MgO calculated by diffusion Monte Carlo
    D. Alfè and M. J. Gillan
    Phys. Rev. B 71, 220101 (2005) [link]
  210. Electron emission from diamondoids : a diffusion quantum Monte Carlo study
    N.D. Drummond, A.J. Williamson, R.J. Needs and G. Galli
    Phys. Rev. Lett. 95, 096801 (2005) [link]
  211. Quantum Monte Carlo calculation of the structural properties and the B1-B2 phase transition of MgO
    D. Alfè, M. Alfredsson, J. Brodholt, M.J. Gillan, M.D. Towler and R.J. Needs
    Phys. Rev. B 72, 014114 (2005) [link]
  212. Scheme for adding electron-nucleus cusps to Gaussian orbitals
    A.Ma, N.D. Drummond, M.D. Towler and R.J. Needs
    J. Chem. Phys. 122, 224322 (2005) [link]
  213. All-electron diffusion quantum Monte Carlo calculations for the noble gas atoms He to Xe
    A. Ma, N.D. Drummond, M.D. Towler and R.J. Needs
    Phys. Rev. E 71, 066704 (2005) [link]
  214. Smooth relativistic Hartree-Fock pseudopotentials for H to Ba and Lu to Hg
    J.R. Trail and R.J. Needs
    J. Chem. Phys. 122, 174109 (2005) [link, erratum]
  215. Norm-conserving Hartree-Fock pseudopotentials and their asymptotic behaviour
    J.R. Trail and R.J. Needs
    J. Chem. Phys. 122, 014112 (2005) [link]
  216. Exciton and biexciton energies in bilayer systems
    M.Y.J. Tan, N.D. Drummond and R.J. Needs
    Phys. Rev. B 71, 033303 (2005) [link]
  217. Optimized nonorthogonal localized orbitals for linear scaling quantum Monte Carlo calculations
    Reboredo, F. A., and Williamson, A. J.
    Phys. Rev. B 71 (2005) [link]
  218. Dielectric response of periodic systems from quantum Monte Carlo calculations
    Umari, P., Willamson, A. J., Galli, G., and Marzari, N.
    Phys. Rev. Lett. 95 (2005) [link]
  219. Diamond and betatin structures of Si studied with quantum Monte Carlo calculations
    D. Alfè, M.J. Gillan, M.D. Towler and R.J. Needs
    Phys. Rev. B 70 214102 (2004) [link]
  220. Interpretation of Hund’s multiplicity rule for the carbon atom
    K. Hongo, R. Maezono, Y. Kawazoe, H. Yasuhara, M.D. Towler and R.J. Needs
    J. Chem. Phys. 121, 7144 (2004) [link]
  221. An efficient localized basis set for quantum Monte Carlo calculations on condensed matter
    D. Alfè  and M. J. Gillan
    Phys. Rev. B 70, 161101 (2004) [link]
  222. Jastrow correlation factor for atoms, molecules, and solids
    N.D. Drummond, M.D. Towler and R.J. Needs
    Phys. Rev. B 70, 235119 (2004) [link]
  223. Coulomb finite-size effects in quasi-2d systems
    B. Wood, W.M.C. Foulkes, M.D. Towler and N.D. Drummond
    J. Phys.: Cond. Mat. 16, 891 (2004) [link]
  224. Diffusion quantum Monte Carlo study of three-dimensional Wigner crystals
    N.D. Drummond, Z. Radnai, J.R. Trail, M.D. Towler, and R.J. Needs
    Phys. Rev. B 69, 085116 (2004) [link]
  225. Linear-scaling quantum Monte Carlo with non-orthogonal localized orbitals
    D. Alfè  and M. J. Gillan
    J. Phys.: Cond. Mat. 16, L305 (2004) [link]
  226. New avenues for quantum Monte Carlo techniques
    D. Alfè, M. J. Gillan, N. D. Drummond, M. D. Towler, R. J. Needs
    CSAR Focus 12, 7-9 (2004) [link]
  227. Quantum Monte Carlo study of water molecule: A preliminary investigation
    Benedek, N. A., Yarovsky, I., Latham, K., and Snook, I. K.
    Aust. J. Chem. 57, 1229–1232 (2004) [link]
  228. Insulator to metal transition in fluid deuterium
    Hood, R. Q., and Galli, G.
    J. Chem. Phys. 120, 5691–5694 (2004) [link]
  229. Discordant results on the FeO++H2 reaction reconciled by quantum Monte Carlo theory
    Matxain, J. M., Mercero, J. M., Irigoras, A., and Ugalde, J. M.
    Mol. Phys. 102, 2635–2637 (2004) [link]
  230. Optical properties of silicon clusters in the presence of water: A first principles theoretical analysis
    Prendergast, D., Grossman, J. C., Williamson, A. J., Fattebert, J. L., and Galli, G.
    J. Am. Chem. Soc. 126, 13827–13837 (2004) [link]
  231. Optical properties of passivated silicon nanoclusters: The role of synthesis
    E.W. Draeger, J.C. Grossman, A.J. Williamson and G. Galli
    J. Chem. Phys. 120, 10807 (2004) [link]
  232. Quantum Monte Carlo and the CASINO program : highly accurate total energy calculations for finite and periodic systems
    M.D. Towler
    Psi-k Newsletter “Scientific Highlight of the Month” December 2003
  233. Quantum Monte Carlo study of the optical and diffusive properties of the vacancy defect in diamond
    R.Q. Hood, P.R.C. Kent, R.J. Needs, and P.R. Briddon
    Phys. Rev. Lett. 91, 076403 (2003) [link]
  234. Stability and aromaticity of BiNi rings and fullerenes
    Jon M. Matxain, Jesus M. Ugalde, M.D. Towler and R.J. Needs
    J. Phys. Chem A 107, 10004 (2003) [link]
  235. Quantum Monte Carlo studies of density functional theory
    M. Nekovee, W.M.C. Foulkes, and R.J. Needs
    Mathematics and Computers in Simulation 62, 463 (2003) [link]
  236. Quantum Monte Carlo study of sodium
    Ryo Maezono, M.D. Towler, Y. Lee and R.J. Needs
    Phys. Rev. B 68, 165103 (2003) [link]
  237. Unrestricted Hartree-Fock theory of Wigner crystals
    J.R. Trail, M.D. Towler and R.J. Needs
    Phys. Rev. B 68, 045107 (2003) [link]
  238. Core-polarization potentials for Si and Ti
    Y. Lee and R.J. Needs
    Phys. Rev. B 67, 035121 (2003) [link]
  239. The diffusion quantum Monte Carlo method: designing trial wave functions for NiO
    R.J. Needs and M.D. Towler
    Int. J. Mod. Phys. B 17 5425 (2003) [link]
  240. Influence of synthesis conditions on the structural and optical properties of passivated silicon nanoclusters
    Draeger, E. W., Grossman, J. C., Williamson, A. J., and Galli, G.
    Phys. Rev. Lett. 90 (2003) [link]
  241. Synthesis dynamics of passivated silicon nanoclusters
    Draeger, E. W., Grossman, J. C., Williamson, A. J., and Galli, G.
    Phys. Stat. Solidi B 239, 11–18 (2003) [link]
  242. Computational studies of the optical emission of silicon nanocrystals
    Puzder, A., Williamson, A. J., Grossman, J. C., and Galli, G.
    J. Am. Chem. Soc. 125, 2786–2791 (2003) [link]
  243. Structural stability and optical properties of nanomaterials with reconstructed surfaces
    A. Puzder, A.J. Williamson, F.A. Reboredo and G. Galli
    Phys. Rev. Lett. 91, 157405 (2003) [link]
  244. Quantum Monte Carlo calculations for excited electronic states
    R.J. Needs, A.R. Porter and M.D. Towler
    Recent Advances in Quantum Monte Carlo Methods, II
    eds. W.A. Lester, S.M. Rothstein and S. Tanaka, pp.143-155 (World Scientific, 2002).
  245. Ab initio calculations of the cohesive energy and the bulk modulus of aluminium
    R. Gaudoin, W.M.C. Foulkes and G. Rajagopal
    J. Phys.: Cond. Mat. 14, 8787 (2002) [link]
  246.  Ab initio calculations of bulk moduli and comparison with experiment
    R. Gaudoin and W.M.C. Foulkes
    Phys. Rev. B 66, 052104 (2002) [link]
  247. Simulation of semiconductor nanostructures
    Puzder, A., Williamson, A. J., Grossman, J. C., and Galli, G.
    Phys. Stat. Solidi B 233, 39–48 (2002) [link]
  248. Passivation effects of silicon nanoclusters
    Puzder, A., Williamson, A. J., Grossman, J. C., and Galli, G.
    Mater. Sci. Eng. B 96, 80–85 (2002) [link]
  249. Surface control of optical properties in silicon nanoclusters
    Puzder, A., Williamson, A. J., Grossman, J. C., and Galli, G.
    J. Chem. Phys. 117, 6721–6729 (2002) [link]
  250. Quantum Monte Carlo calculations of nanostructure optical gaps: Application to silicon quantum dots
    Williamson, A. J., Grossman, J. C., Hood, R. Q., Puzder, A., and Galli, G.
    Phys. Rev. Lett. 89 (2002) [link]
  251. Surface chemistry of silicon nanoclusters
    A. Puzder, A.J. Williamson, J.C. Grossman and G. Galli
    Phys. Rev. Lett. 88, 097401 (2002) [link]
  252. The CASINO program : quantum Monte Carlo in molecular quantum chemistry and condensed matter physics
    M.D. Towler and R.J. Needs
    “Quantum Monte Carlo: Recent Advances and Common Problems in Condensed Matter and Field Theory” (ETS, Pisa, 2001).
  253. Quantum Monte Carlo calculations for ground and excited states
    R.J. Needs, P.R.C. Kent, A.R. Porter, M.D. Towler and G. Rajagopal
    Int. J. Quant. Chem. 86, 218 (2001) [link]
  254. Quantum Monte Carlo analysis of exchange and correlation in the strongly inhomogeneous electron gas
    M. Nekovee, W.M.C. Foulkes, and R.J. Needs
    Phys. Rev. Lett. 87, 036401 (2001) [link]
  255. Excitons in small hydrogenated silicon clusters
    A.R. Porter, M.D. Towler and R.J. Needs
    Phys. Rev. B
    64, 035320 (2001) [link]
  256. Electronic excited-state wave functions for quantum Monte Carlo: application to silane and methane
    A.R. Porter, O.K. Al-Mushadani, M.D. Towler and R.J. Needs
    J. Chem. Phys.114, 7795 (2001) [link]
  257. The inhomogeneous RPA and many-electron trial functions
    R. Gaudoin, M. Nekovee, W.M.C. Foulkes, R.J. Needs and G. Rajagopal
    Phys. Rev. B 63, 115115 (2001) [link]
  258. Quantum Monte Carlo simulations of solids (Review article)
    W.M.C. Foulkes, L. Mitás, R.J. Needs and G. Rajagopal
    Rev. Mod. Phys. 73, 33 (2001) [link]
  259. Linear-scaling quantum Monte Carlo calculations
    Williamson, A. J., Hood, R. Q., and Grossman, J. C.
    Phys. Rev. Lett. 87 (2001) [link].
  260. Pseudopotentials for correlated electron calculations
    Y. Lee, M.D. Towler, P.R.C. Kent, R.J. Needs and G. Rajagopal
    Phys. Rev. B. 62, 13347 (2000) [link]
  261. Carbon clusters near the crossover to fullerene stability
    P.R.C. Kent, M.D. Towler, R.J. Needs and G. Rajagopal
    Phys. Rev. B 62, 15394 (2000) [link]
  262. Minimum principles and level splitting in quantum Monte Carlo excitation spectra: application to diamond
    M.D. Towler, R.Q. Hood and R.J. Needs
    Phys. Rev. B 62, 2330 (2000) [link]
  263. Comment on “Quantum Monte Carlo study of the dipole moment of CO”
    K.C. Huang, R.J. Needs and G. Rajagopal
    J. Chem. Phys. 110, 11700 (1999) [link]
  264. Calculations of silicon self-interstitial defects
    W.K. Leung, R.J. Needs, G. Rajagopal, S. Itoh and S. Ihara
    Phys. Rev. Lett. 83, 2351 (1999) [link]
  265. Symmetry constraints and variational principles in diffusion quantum Monte Carlo calculations of excited-state energies
    W.M.C. Foulkes, R.Q. Hood and R.J. Needs
    Phys. Rev. B 60, 4558 (1999) [link]
  266. Monte Carlo energy and variance minimization techniques for optimizing many-body wave functions
    P.R.C. Kent, R.J. Needs and G. Rajagopal
    Phys. Rev. B 59, 12344 (1999) [link]
  267. Finite size errors in quantum many-body simulations of extended systems
    P.R.C. Kent, R.Q. Hood, A.J. Williamson, R.J. Needs, W.M.C. Foulkes and G. Rajagopal
    Phys. Rev. B 59, 1917 (1999) [link]
  268. A quantum Monte Carlo approach to the adiabatic connection method
    M. Nekovee, W.M.C. Foulkes, A.J. Williamson, G. Rajagopal and R.J. Needs
    Advances in Quantum Chemistry, 343, 189 (1999) [link]
  269. Quantum Monte Carlo calculations of the one-body density matrix and excitation energies of silicon
    P.R.C. Kent, R.Q. Hood, M.D. Towler, R.J. Needs and G. Rajagopal
    Phys. Rev. B, 57, 15293 (1998) [link]
  270. Quantum Monte Carlo simulations of real solids
    W.M.C. Foulkes, M. Nekovee, R.L. Gaudoin, M.L. Stedman, R.J. Needs, R.Q. Hood, G. Rajagopal, M.D. Towler, P.R.C. Kent, Y. Lee, W.-K. Leung, A.R. Porter and S.J. Breuer
    High Performance Computing, edited by R.J. Allan, M.F. Guest, A.D. Simpson, D.S. Henty, and D.A. Nicole (Plenum) 1998 [link]
  271. Diffusion quantum Monte Carlo calculations of excitation energies in silicon
    A.J. Williamson, R.Q. Hood, R.J. Needs and G. Rajagopal
    Phys. Rev. B, 57, 12140 (1998) [link]
  272. Exchange and correlation in silicon
    R.Q. Hood, M.-Y. Chou, A.J. Williamson, G. Rajagopal and R.J. Needs
    Phys. Rev. B 57, 8972 (1998) [link]
  273. Talus – A quantum Monte Carlo modelling suite
    M.L. Stedman and W.M.C. Foulkes
    Comp. Phys. Commun. 113, 180 (1998) [link]
  274. An accelerated Metropolis method
    M.L. Stedman, W.M. C. Foulkes, and M. Nekovee
    J. Chem. Phys. 109, 2630 (1998) [link]
  275. Elimination of Coulomb finite size effects in quantum many-body simulations
    A.J. Williamson, G. Rajagopal, R.J. Needs, L.M. Fraser, W.M.C. Foulkes, Y. Wang and M.-Y. Chou
    Phys. Rev. B 55, R4851-R4854 (1997) [link]
  276. Quantum Monte Carlo investigation of exchange and correlation in silicon
    R.Q. Hood, M.-Y. Chou, A.J. Williamson, G. Rajagopal, R.J. Needs and W.M.C. Foulkes
    Phys. Rev. Lett. 78, 3350 (1997) [link]
  277. Finite size effects and Coulomb interactions in quantum Monte Carlo calculations for homogeneous systems with periodic boundary conditions
    L.M. Fraser, W.M.C. Foulkes, G. Rajagopal, R.J. Needs, S.D. Kenny and A.J. Williamson
    Phys. Rev. B 53, 1814 (1996) [link]
  278. Quantum Monte Carlo studies of electronic systems
    R.J. Needs, G. Rajagopal, A.J. Williamson, L.M. Fraser, S.D. Kenny, W.M.C. Foulkes, A.J. James and P. Maccallum
    Journal of Korean Physical Society 29, S116-S120 (1996) [link]
  279. Quantum Monte Carlo calculations of the energy of the relativistic homogeneous electron gas
    S.D. Kenny, G. Rajagopal, R.J. Needs, W.-K. Leung, M.J. Godfrey, A.J. Williamson and W.M.C. Foulkes
    Phys. Rev. Lett. 77, 1099-1103 (1996) [link]
  280. Optimized wave functions for quantum Monte Carlo studies of atoms and solids
    A.J. Williamson, S.D. Kenny, G. Rajagopal, A.J. James, R.J. Needs, L.M. Fraser,
    W.M.C. Foulkes and P. Maccallum
    Phys. Rev. B 53, 9640 (1996) [link]
  281. Variational and diffusion quantum Monte Carlo calculations at non-zero wave vectors: theory and application to diamond-structure germanium
    G. Rajagopal, R.J. Needs, A.J. James, S.D. Kenny and W.M.C. Foulkes
    Phys. Rev. B 51, 10591 (1995) [link]
  282. Relativistic corrections to atomic energies from quantum Monte Carlo calculations
    S.D. Kenny, G. Rajagopal, and R.J. Needs
    Phys. Rev. A 51, 1898 (1995) [link]
  283. Quantum Monte Carlo calculations for solids using special k-points methods
    G. Rajagopal, R.J. Needs, S.D. Kenny, W.M.C. Foulkes and A.J. James
    Phys. Rev. Lett. 73, 1959 (1994) [link]
  284. An optimised Ewald method for long-ranged potentials
    G. Rajagopal and R.J. Needs
    J. Comput. Phys. 115, 399 (1994)

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