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Energies of the first row atoms from quantum Monte Carlo

J. Chem. Phys. 126, 224110 (2007); doi:10.1063/1.2743972

Published 14 June 2007

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M. D. Brown, J. R. Trail, P. López Ríos, and R. J. Needs
Theory of Condensed Matter Group, Cavendish Laboratory, J.J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom
All-electron variational and diffusion quantum Monte Carlo calculations of the ground state energies of the first row atoms (from Li to Ne) are reported. The authors use trial wave functions of four types: single-determinant Slater-Jastrow wave functions, multideterminant Slater-Jastrow wave functions, single-determinant Slater-Jastrow wave functions with backflow transformations, and multideterminant Slater-Jastrow wave functions with backflow transformations. At the diffusion quantum Monte Carlo level and using their multideterminant Slater-Jastrow wave functions with backflow transformations, they recover 99% or more of the correlation energies for Li, Be, B, C, N, and Ne, 97% for O, and 98% for F. ©2007 American Institute of Physics
History: Received 28 March 2007; accepted 3 May 2007; published 14 June 2007
Permalink: http://link.aip.org/link/?JCPSA6/126/224110/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.-p
    Calculations and mathematical techniques in atomic and molecular physics excluding electron correlation calculations
  • YEAR: 2007

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0021-9606 (print)   1089-7690 (online)
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REFERENCES (39)
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  1. W. M. C. Foulkes, L. Mitas, R. J. Needs, and G. Rajagopal, Rev. Mod. Phys. 73, 33 (2001).
  2. Quantum Monte Carlo Methods in Physics and Chemistry, edited by C. J. Umrigar and M. P. Nightingale, NATO ASI Series C 525 (Kluwer, Dordrecht, 1999).
  3. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry (Dover, New York, 1996).
  4. R. Maezono, A. Ma, M. D. Towler, and R. J. Needs, Phys. Rev. Lett. 98, 025701 (2007).
  5. J. B. Anderson, J. Chem. Phys. 63, 1499 (1975).
  6. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).
  7. P. López Ríos, A. Ma, N. D. Drummond, M. D. Towler, and R. J. Needs, Phys. Rev. E 74, 066701 (2006).
  8. N. D. Drummond, P. López Ríos, A. Ma, J. R. Trail, G. G. Spink, M. D. Towler, and R. J. Needs, J. Chem. Phys. 124, 224104 (2006).
  9. R. P. Feynman, Phys. Rev. 94, 262 (1954).
  10. R. P. Feynman and M. Cohen, Phys. Rev. 102, 1189 (1956).
  11. M. Casula and S. Sorella, J. Chem. Phys. 119, 6500 (2003).
  12. M. Casula, C. Attaccalite, and S. Sorella, J. Chem. Phys. 121, 7110 (2004).
  13. M. Bajdich, L. Mitas, G. Drobný, L. K. Wagner, and K. E. Schmidt, Phys. Rev. Lett. 96, 130201 (2006).
  14. C. Huang, C. Filippi, and C. J. Umrigar, J. Chem. Phys. 108, 8838 (1998).
  15. N. D. Drummond, M. D. Towler, and R. J. Needs, Phys. Rev. B 70, 235119 (2004).
  16. C. Froese Fischer, G. Tachiev, G. Gaigalas, and M. Godefroid, Comput. Phys. Commun. 176, 559 (2007);
    17. http://atoms.vuse.vanderbilt.edu
  17. C. Froese Fischer, T. Brage, and P. Jönsson, Computational Atomic Structure: An MCHF Approach (IOP, Bristol, 1997).
  18. G. Gaigalas, Z. Rudzikas, and C. Froese Fischer, At. Data Nucl. Data Tables 70, 1 (1998).
  19. C. J. Umrigar, J. Toulouse, C. Filippi, S. Sorella, and R. G. Hennig, Phys. Rev. Lett. 98, 110201 (2007).
  20. J. Toulouse and C. J. Umrigar, J. Chem. Phys. 126, 084102 (2007).
  21. M. P. Nightingale and V. Melik-Alaverdian, Phys. Rev. Lett. 87, 043401 (2001).
  22. M. Puchalski and K. Pachucki, Phys. Rev. A 73, 022503 (2006).
  23. S. J. Chakravorty, S. R. Gwaltney, E. R. Davidson, F. A. Parpia, and C. F. Fischer, Phys. Rev. A 47, 3649 (1993).
  24. R. J. Needs, M. D. Towler, N. D. Drummond, and P. López Ríos, CASINO User's Guide, Version 2.0.0, 2006.
  25. A. Lüchow and J. B. Anderson, J. Chem. Phys. 105, 7573 (1996).
  26. P. Langfelder, S. M. Rothstein, and J. Vrbik, J. Chem. Phys. 107, 8525 (1997).
  27. K. Hongo, Y. Kawazoe, and H. Yasuhara, Mater. Trans. 47, 2612 (2006).
  28. H. Flad, M. Caffarel, and A. Savin, in Recent Advances in Quantum Monte Carlo Methods, edited by W. A. Lester, Jr. (World Scientific, Singapore, 1997).
  29. A. Lüchow and R. F. Fink, J. Chem. Phys. 113, 8457 (2000).
  30. J. Komasa, J. Rychlewski, and K. Jankowski, Phys. Rev. A 65, 042507 (2002).
  31. R. J. Gdanitz, J. Chem. Phys. 109, 9795 (1998).
  32. J. Noga, P. Valiron, and W. Klopper, J. Chem. Phys. 115, 2022 (2001).
  33. W. A. Glauser, W. R. Brown, W. A. Lester, Jr., D. Bressanini, B. L. Hammond, and M. L. Koszykowski, J. Chem. Phys. 97, 9200 (1992).
  34. D. Bressanini, D. M. Ceperley, and P. J. Reynolds, in Recent Advances in Quantum Monte Carlo Methods, 2nd ed., edited by W. A. Lester, Jr., S. M. Rothstein, and S. Tanaka (World Scientific, Singapore, 2002).
  35. C. J. Umrigar, K. G. Wilson, and J. W. Wilkins, Phys. Rev. Lett. 60, 1719 (1988).
  36. P. R. C. Kent, R. J. Needs, and G. Rajagopal, Phys. Rev. B 59, 12344 (1999).
  37. N. D. Drummond and R. J. Needs, Phys. Rev. B 72, 085124 (2005).
  38. D. M. Ceperley, J. Stat. Phys. 43, 815 (1986).
  39. A. Ma, N. D. Drummond, M. D. Towler, and R. J. Needs, Phys. Rev. E 71, 066704 (2005).

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