{"id":4649,"date":"2014-02-09T10:17:53","date_gmt":"2014-02-09T10:17:53","guid":{"rendered":"https:\/\/vallico.net\/casinoqmc\/?page_id=4649"},"modified":"2019-10-08T21:44:41","modified_gmt":"2019-10-08T21:44:41","slug":"other-qmc-papers","status":"publish","type":"page","link":"https:\/\/vallico.net\/casinoqmc\/other-qmc-papers\/","title":{"rendered":"Other QMC papers"},"content":{"rendered":"

\"\"<\/a><\/p>\n

This page contains a random selection of quantum Monte Carlo articles written by people not<\/em> using CASINO. This is of course in no way intended to be a comprehensive list – it’s just a flavour of what other people are doing, so please don’t be offended if your paper doesn’t appear here – send us a link instead! Please email any additions to Mike Towler:\u00a0 mdt26 ‘at’ cantab.net.<\/p>\n

    \n
  1. Quantum Monte Carlo for ab initio<\/em> calculations of energy-relevant materials<\/span>
    \nWagner, L. K.
    \nInt. J. Quantum Chem.<\/em> 114<\/strong>, 94\u2013101 (2014)\u00a0 [    link<\/a>]<\/li>\n
  2. Density dependence of fixed-node errors in diffusion quantum Monte Carlo: triplet pair correlations<\/span>
    \nKulahlioglu, A. H., Rasch, K., Hu, S., and Mitas, L.
    \nChem. Phys. Lett.<\/em> 591<\/strong>, 170\u2013174 (2014)\u00a0 [    link<\/a>]<\/li>\n
  3. Spin-crossing in an organometallic Pt-benzene complex<\/span>
    \nGranatier, J., Dubecky, M., Lazar, P., Otyepka, M., and Hobza, P.
    \nJ. Chem. Theory Comput.<\/em> 9<\/strong>, 1461\u20131468 (2013)\u00a0 [    link<\/a>]<\/li>\n
  4. Study of Ne-core and He-core pseudopotential errors in the MnO molecule: quantum Monte Carlo benchmark<\/span>
    \nZhu, M., and Mitas, L.
    \nChem. Phys. Lett<\/em>. 572<\/strong>, 136\u2013140 (2013)\u00a0 [    link<\/a>]<\/li>\n
  5. Diffusion Monte Carlo in internal coordinates<\/span>
    \nPetit, A. S., and McCoy, A. B.
    \nJ. Phys. Chem. A<\/em> 117<\/strong>, 7009\u20137018 (2013) [    link<\/a>]<\/li>\n
  6. Quantum Monte Carlo applied to solids<\/span>
    \nShulenburger, L., and Mattsson, T. R.
    \nPhys. Rev. B<\/em> 88<\/strong> (2013)\u00a0 [    link<\/a>]<\/li>\n
  7. Point-defect optical transitions and thermal ionization energies from quantum Monte Carlo methods: application to the F-center defect in MgO<\/span>
    \nErtekin, E., Wagner, L. K., and Grossman, J. C.
    \nPhys. Rev. B<\/em> 87<\/strong> (2013)\u00a0 [    link<\/a>]<\/li>\n
  8. Quantum Monte Carlo methods describe noncovalent interactions with subchemical accuracy<\/span>
    \nDubecky, M., Jurecka, P., Derian, R., Hobza, P., Otyepka, M., and Mitas, L.
    \nJ. Chem. Theory Comput.<\/em> 9<\/strong>, 4287\u20134292 (2013)\u00a0 [    link<\/a>]<\/li>\n
  9. Dynamic load balancing for petascale quantum Monte Carlo applications: The alias method<\/span>
    \nSudheer, C. D., Krishnan, S., Srinivasan, A., and Kent, P. R. C.
    \nComput. Phys. Commun.<\/em> 184<\/strong>, 284\u2013292 (2013)\u00a0 [    link<\/a>]<\/li>\n
  10. Types of single particle symmetry breaking in transition metal oxides due to electron correlation<\/span>
    \nWagner, L. K.
    \nJ. Chem. Phys.<\/em> 138<\/strong> (2013)\u00a0 [    link<\/a>]<\/li>\n
  11. Quantum Monte Carlo study of pi-bonded transition metal organometallics: neutral and cationic vanadium-benzene and cobalt-benzene half sandwiches<\/span>
    \nHorvathova, L., Dubecky, M., Mitas, L., and Stich, I.
    \nJ. Chem. Theory Comput.<\/em> 9<\/strong>, 390\u2013400 (2013)\u00a0 [    link<\/a>]<\/li>\n
  12. Molecular properties by quantum Monte Carlo: an investigation on the role of the wave function ansatz and the basis set in the water molecule<\/span>
    \nZen, A., Luo, Y., Sorella, S., and Guidoni, L.
    \nJ. Chem. Theory Comput.<\/em> 9<\/strong>, 4332\u20134350 (2013)\u00a0 [    link<\/a>]<\/li>\n
  13. Fixed node diffusion Monte Carlo using a genetic algorithm: a study of the CO-4<\/sup>HeN<\/sub> complex, N=1 … 10<\/span>
    \nRamilowskiw, J. A., and Farrelly, D.
    \nPhys. Chem. Chem. Phys<\/em>. 14<\/strong>, 8123\u20138136 (2012)\u00a0 [    link<\/a>]<\/li>\n
  14. Optimized structure and vibrational properties by error affected potential energy surfaces<\/span>
    \nZen, A., Zhelyazov, D., and Guidoni, L.
    \nJ. Chem. Theory Comput.<\/em> 8<\/strong>, 4204\u20134215 (2012)\u00a0 [    link<\/a>]<\/li>\n
  15. Spin multiplicity and symmetry breaking in vanadium-benzene complexes<\/span>
    \nHorvathova, L., Dubecky, M., Mitas, L., and Stich, I.
    \nPhys. Rev. Lett.<\/em> 109<\/strong> (2012)\u00a0 [    link<\/a>]<\/li>\n
  16. Quantum Monte Carlo for the x-ray absorption spectrum of pyrrole at the nitrogen K-edge<\/span>
    \nZubarev, D. Y., Austin, B. M., and Lester Jr., W. A.
    \nJ. Chem. Phys.<\/em> 136<\/strong> (2012)\u00a0 [    link<\/a>]<\/li>\n
  17. Impact of electron density on the fixed-node errors in quantum Monte Carlo of atomic systems<\/span>
    \nRasch, K. M., and Mitas, L.
    \nChem. Phys. Lett<\/em>. 528<\/strong>, 59\u201362 (2012)\u00a0 [    link<\/a>]<\/li>\n
  18. Many-body calculations of low-energy eigenstates in magnetic and periodic systems with self-healing diffusion Monte Carlo: steps beyond the fixed phase<\/span>
    \nReboredo, F. A.
    \nJ. Chem. Phys.<\/em> 136<\/strong> (2012)\u00a0 [    link<\/a>]<\/li>\n
  19. Tuning metal hydride thermodynamics via size and composition: Li-H, Mg-H, Al-H, and Mg-Al-H nanoclusters for hydrogen storage<\/span>
    \nWagner, L. K., Majzoub, E. H., Allendorf, M. D., and Grossman, J. C.
    \nPhys. Chem. Chem. Phys.<\/em> 14<\/strong>, 6611\u20136616 (2012)\u00a0 [    link<\/a>]<\/li>\n
  20. Many-body nodal hypersurface and domain averages for correlated wave functions<\/span>
    \nHu, S., Rasch, K., and Mitas, L.
    \nin Advances in quantum Monte Carlo<\/em> (Tanaka, S and Rothstein, SM and Lester, WA, Ed.), pp 77\u201387 (2012)<\/li>\n
  21. Classification of nodal pockets in many-electron wave functions via machine learning<\/span>
    \nLeDell, E., Prabhat, Zubarev, D. Y., Austin, B., and Lester Jr., W. A.
    \nJ. Math. Chem.<\/em> 50<\/strong>, 2043\u20132050 (2012)\u00a0 [    link<\/a>]<\/li>\n
  22. Insulator-to-metal transition in selenium-hyperdoped silicon: observation and origin<\/span>
    \nErtekin, E., Winkler, M. T., Recht, D., Said, A. J., Aziz, M. J., Buonassisi, T., and Grossman, J. C.
    \nPhys. Rev. Lett<\/em>. 108<\/strong> (2012)\u00a0 [    link<\/a>]<\/li>\n
  23. Beyond a single solvated electron: hybrid quantum Monte Carlo and molecular mechanics approach<\/span>
    \nZubarev, D. Y., and Lester Jr., W. A.
    \nin Advances in quantum Monte Carlo<\/em> (Tanaka, S and Rothstein, SM and Lester, WA, Ed.), pp 201\u2013206 (2012)<\/li>\n
  24. Simple impurity embedded in a spherical jellium: approximations of density functional theory compared to quantum Monte Carlo benchmarks<\/span>
    \nBajdich, M., Kent, P. R. C., Kim, J., and Reboredo, F. A.
    \nPhys. Rev. B<\/em> 84 (2011)\u00a0 [    link<\/a>]<\/li>\n
  25. Disentanglement of triplet and singlet states of azobenzene: direct EELS detection and QMC modeling<\/span>
    \nDubecky, M., Derian, R., Horvathova, L., Allan, M., and Stich, I.
    \nPhys. Chem. Chem. Phys.<\/em> 13<\/strong>, 20939\u201320945 (2011)\u00a0 [    link<\/a>]<\/li>\n
  26. Wave functions for quantum Monte Carlo calculations in solids: orbitals from density functional theory with hybrid exchange-correlation functionals<\/span>
    \nKolorenc, J., Hu, S., and Mitas, L.
    \nPhys. Rev. B<\/em> 82<\/strong> (2010)\u00a0 [    link<\/a>]<\/li>\n
  27. A diffusion Monte Carlo study of the O-H bond dissociation of phenol<\/span>
    \nWang, J., Domin, D., Austin, B., Zubarev, D. Y., McClean, J., Frenklach, M., Cui, T., and Lester Jr., W. A.
    \nJ. Phys. Chem. A<\/em> 114<\/strong>, 9832\u20139835 (2010)\u00a0 [    link<\/a>]<\/li>\n
  28. Failure of conventional density functionals for the prediction of molecular crystal polymorphism: a quantum Monte Carlo study<\/span>
    \nHongo, K., Watson, M. A., Sanchez-Carrera, R. S., Iitaka, T., and Aspuru-Guzik, A.
    \nJ. Phys. Chem. Lett<\/em>. 1<\/strong>, 1789\u20131794 (2010)\u00a0 [    link<\/a>]<\/li>\n
  29. Systematic reduction of sign errors in many-body calculations of atoms and molecules<\/span>
    \nBajdich, M., Tiago, M. L., Hood, R. Q., Kent, P. R. C., and Reboredo, F. A.
    \nPhys. Rev. Lett<\/em>. 104<\/strong> (2010)\u00a0 [    link<\/a>]<\/li>\n
  30. Quantum Monte Carlo calculations of dihydrogen binding energetics on Ca cations: an assessment of errors in density functionals for weakly bonded systems<\/span>
    \nBajdich, M., Reboredo, F. A., and Kent, P. R. C.
    \nPhys. Rev. B<\/em> 82<\/strong> (2010)\u00a0 [    link<\/a>]<\/li>\n
  31. Quantum Monte Carlo calculations for minimum energy structures<\/span>
    \nWagner, L. K., and Grossman, J. C.
    \nPhys. Rev. Lett.<\/em> 104<\/strong> (2010)\u00a0 [    link<\/a>]<\/li>\n
  32. Ground and excited electronic states of azobenzene: a quantum Monte Carlo study<\/span>
    \nDubecky, M., Derian, R., Mitas, L., and Stich, I.
    \nJ. Chem. Phys.<\/em> 133<\/strong> (2010)\u00a0 [    link<\/a>]<\/li>\n
  33. Quantum Monte Carlo calculations of the energy-level alignment at hybrid interfaces: role of many-body effects<\/span>
    \nWu, Z., Kanai, Y., and Grossman, J. C.
    \nPhys. Rev. B<\/em> 79<\/strong> (2009)\u00a0 [    link<\/a>]<\/li>\n
  34. Theoretical study of electronic and atomic structures of (MnO)(n)<\/span>
    \nKino, H., Wagner, L. K., and Mitas, L.
    \nJ. Comput. Theor. Nanosci<\/em>. 6<\/strong>, 2583\u20132588 (2009)\u00a0 [    link<\/a>]<\/li>\n
  35. Role of exchange in density-functional theory for weakly interacting systems: quantum Monte Carlo analysis of electron density and interaction energy<\/span>
    \nKanai, Y., and Grossman, J. C.
    \nPhys. Rev. A<\/em> 80<\/strong> (2009)\u00a0 [    link<\/a>]<\/li>\n
  36. An optimized initialization algorithm to ensure accuracy in quantum Monte Carlo calculations<\/span>
    \nFisher, D. R., Kent, D. R., Feldmann, M. T., and Goddard III, W. A.
    \nJ. Comput. Chem.<\/em> 29<\/strong>, 2335\u20132343 (2008)\u00a0 [    link<\/a>]<\/li>\n
  37. Breathing orbital valence bond method in diffusion Monte Carlo: C-H bond dissociation of acetylene<\/span>
    \nDomin, D., Braida, B., and Lester Jr., W. A.
    \nJ. Phys. Chem. A<\/em> 112<\/strong>, 8964\u20138969 (2008)\u00a0 [    link<\/a>]<\/li>\n
  38. Manager-worker-based model for the parallelization of quantum Monte Carlo on heterogeneous and homogeneous networks<\/span>
    \nFeldmann, M. T., Cummings, J. C., Kent, D. R., Muller, R. P., and Goddard III, W. A.
    \nJ. Comput. Chem.<\/em> 29<\/strong>, 8\u201316 (2008)\u00a0 [    link<\/a>]<\/li>\n
  39. An optimized initialization algorithm to ensure accuracy in quantum Monte Carlo calculations<\/span>
    \nFisher, D. R., Kent, D. R., Feldmann, M. T., and Goddard III, W. A.
    \nJ. Comput. Chem.<\/em> 29<\/strong>, 2335\u20132343 (2008)\u00a0 [    link<\/a>]<\/li>\n
  40. R<\/span>eagents for electrophilic amination: A quantum Monte Carlo study<\/span>
    \nAmador-Bedolla, C., Salomon-Ferrer, R., Lester Jr., W. A., Vazquez-Martinez, J. A., and Aspuru-Guzik, A.
    \nJ. Chem. Phys.<\/em> 126<\/strong> (2007)\u00a0 [    link<\/a>]<\/li>\n
  41. Finite-size error in many-body simulations with long-range interactions<\/span>
    \nChiesa, S., Ceperley, D. M., Martin, R. M., and Holzmann, M.
    \nPhys. Rev. Lett.<\/em> 97<\/strong> (2006)\u00a0 [    link<\/a>]<\/li>\n<\/ol>\n","protected":false},"excerpt":{"rendered":"

    This page contains a random selection of quantum Monte Carlo articles written by people not using CASINO. This is of course in no way intended to be a comprehensive list – it’s just a flavour of what other people are doing, so please don’t be offended if your paper doesn’t appear here – send us … Continue reading Other QMC papers<\/span> →<\/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-4649","page","type-page","status-publish","hentry"],"yoast_head":"\nOther QMC papers - 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\/other-qmc-papers\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Other QMC papers - Quantum Monte Carlo\" \/>\n<meta property=\"og:description\" content=\"This page contains a random selection of quantum Monte Carlo articles written by people not using CASINO. 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