Energy derivatives in quantum Monte Carlo involving the zero-variance property

Journal of Chemical Physics

Volumn 129, Issue 22, 2008, Pages

  Badinski, A ^a   Trail, J R ^a   Needs, R J ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

DERIVATIVES; DIFFUSION; FUNCTIONS; MATHEMATICAL MODELS; PROBABILITY DENSITY FUNCTION; WAVE FUNCTIONS;

ENERGY DERIVATIVES; EXPECTATION VALUES; MONTE CARLO; MONTE CARLO WAVE FUNCTIONS; SECOND ORDERS; SMALL MOLECULES; STATISTICAL EFFICIENCIES; TRIAL WAVE FUNCTIONS; VARIANCE PROPERTIES;

MONTE CARLO METHODS;

EID: 57649225621     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3013817     Document Type: Article

References (30)

1. W. M. C. Foulkes, L. Mitas, R. J. Needs, and G. Rajagopal, Rev. Mod. Phys. 0034-6861 10.1103/RevModPhys.73.33 73, 33 (2001).
2. C. Filippi and C. J. Umrigar, Phys. Rev. B 0163-1829 10.1103/PhysRevB.61. R16291 61, R16291 (2000).
3. S. Chiesa, D. M. Ceperley, and S. Zhang, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.94.036404 94, 036404 (2005).
4. R. Assaraf and M. Caffarel, J. Chem. Phys. 0021-9606 10.1063/1.1286598 113, 4028 (2000).
5. A. Badinski and R. J. Needs, Phys. Rev. E 1063-651X 10.1103/PhysRevE.76. 036707 76, 036707 (2007).
6. A. Badinski, P. D. Haynes, and R. J. Needs, Phys. Rev. B 0163-1829 10.1103/PhysRevB.77.085111 77, 085111 (2008).
7. A. Badinski and R. J. Needs, Phys. Rev. B 0163-1829 10.1103/PhysRevB.78. 035134 78, 035134 (2008).
8. J. B. Anderson, J. Chem. Phys. 0021-9606 10.1063/1.432868 65, 4121 (1976).
9. K. S. Liu, M. H. Kalos, and G. V. Chester, Phys. Rev. A 1050-2947 10.1103/PhysRevA.10.303 10, 303 (1974).
10. S. Baroni and S. Moroni, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett. 82.4745 82, 4745 (1999).
11. H. Hellmann, Einführung in die Quantenchemie (Deuticke, Leipzig, 1937).
12. R. P. Feynman, Phys. Rev. 56, 340 (1939).
13. P. Pulay, Mol. Phys. 0026-8976 10.1080/00268976900100941 17, 197 (1969).
14. R. Assaraf and M. Caffarel, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.83.4682 83, 4682 (1999).
15. R. Assaraf and M. Caffarel, J. Chem. Phys. 0021-9606 10.1063/1.1621615 119, 10536 (2003).
16. J. Toulouse, R. Assaraf, and C. J. Umrigar, J. Chem. Phys. 0021-9606 10.1063/1.2746029 126, 244112 (2007).
17. J. R. Trail, Phys. Rev. E 1063-651X 10.1103/PhysRevE.77.016703 77, 016703 (2008).
18. M. Casalegno, M. Mella, and A. M. Rappe, J. Chem. Phys. 0021-9606 10.1063/1.1562605 118, 7193 (2003).
19. R. J. Needs, M. D. Towler, N. D. Drummond, and P. López Ríos, Casino2.1 User's Manual (University of Cambridge, Cambridge, 2008).
20. N. D. Drummond, M. D. Towler, and R. J. Needs, Phys. Rev. B 0163-1829 10.1103/PhysRevB.70.235119 70, 235119 (2004).
21. J. R. Trail and R. J. Needs, J. Chem. Phys. 0021-9606 10.1063/1.1829049 122, 014112 (2005).
22. J. R. Trail and R. J. Needs, J. Chem. Phys. 0021-9606 10.1063/1.1888569 122, 174109 (2005).
23. See www.tcm.phy.cam.ac.uk/~mdt26/casino2-pseudopotentials.html for more information on QMC calculations
24. M. M. Hurley and P. A. Christiansen, J. Chem. Phys. 0021-9606 10.1063/1.452294 86, 1069 (1987).
25. M. W. Schmidt, K. K. Baldridge, and J. A. Boatz, J. Comput. Chem. 0192-8651 10.1002/jcc.540141112 14, 1347 (1993).
26. N. D. Drummond and R. J. Needs, Phys. Rev. B 0163-1829 10.1103/PhysRevB.72.085124 72, 085124 (2005).
27. C. J. Umrigar, J. Toulouse, C. Filippi, S. Sorella, and R. G. Henning, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.98.110201 98, 110201 (2007).
28. M. D. Brown, J. R. Trail, P. López Ríos, and R. J. Needs, J. Chem. Phys. 0021-9606 10.1063/1.2743972 126, 224110 (2007).
29. M. W. Lee, M. Mella, and A. Rappe, J. Chem. Phys. 0021-9606 10.1063/1.1924690 122, 244103 (2005).
30. National Institute of Standards and Technology, 2008 (www.nist.gov).