Auxiliary-field quantum Monte Carlo calculations of molecular systems with a Gaussian basis

Journal of Chemical Physics

Volumn 124, Issue 22, 2006, Pages

  Al Saidi, W A ^a   Zhang, Shiwei ^a   Krakauer, Henry ^a  

^a Dept of Economics and Thomas Jefferson Program in Public Policy at the College of William and Mary   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATE PHASE CONDITIONS; HARTREE-FOCK CALCULATION; QUANTUM MONTE CARLO (QMC); STATISTICAL NOISE;

ACOUSTIC NOISE; APPROXIMATION THEORY; DIFFERENTIAL EQUATIONS; MOLECULAR DYNAMICS; MONTE CARLO METHODS; PROBLEM SOLVING; STATISTICAL METHODS;

QUANTUM THEORY;

EID: 33745180852     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2200885     Document Type: Article

References (50)

1. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry (McGraw-Hill, New York, 1989).
2. S. R. White and R. L. Martin, J. Chem. Phys. 110, 4127 (1999).
3. G. Kin-Lic Chan and M. Head-Gordon, J. Chem. Phys. 118, 8551 (2003).
4. U. Schollwöck, Rev. Mod. Phys. 77, 259 (2005).
5. J. Cizek, J. Chem. Phys. 45, 4256 (1966).
6. T. Crawford and H. Schaefer, Rev. Comput. Chem. 14, 33 (2000).
7. W. M. C. Foulkes, L. Mitas, R. J. Needs, and G. Rajagopal, Rev. Mod. Phys. 71, 33 (2001).
8. D. M. Ceperley and L. Mitas, in New Methods in Computational Quantum Mechanics Advances in Chemical Physics, XCIII, edited by, I. Prigogine, and, S. A. Rice, (Wiley, New York, 1996); B. L. Hammond, W. A. Lester, Jr., and P. J. Reynolds, Monte Carlo Methods in Ab Initio Quantum Chemistry (World Scientific, Singapore, 1994).
9. D. M. Ceperley and L. Mitas, in New Methods in Computational Quantum Mechanics Advances in Chemical Physics, XCIII, edited by, I. Prigogine, and, S. A. Rice, (Wiley, New York, 1996); B. L. Hammond, W. A. Lester, Jr., and P. J. Reynolds, Monte Carlo Methods in Ab Initio Quantum Chemistry (World Scientific, Singapore, 1994).
10. S. Zhang and H. Krakauer, Phys. Rev. Lett. 90, 136401 (2003).
11. R. Blankenbecler, D. J. Scalapino, and R. L. Sugar, Phys. Rev. D 24, 2278 (1981).
12. G. Sugiyama and S. E. Koonin, Ann. Phys. (N.Y.) 168, 1 (1986).
13. S. Zhang, in Theoretical Methods for Strongly Correlated Electrons, edited by, D. Senechal, A.-M. Tremblay, and, C. Bourbonnais, (Springer, New York, 2003).
14. S. Zhang, J. Carlson, and J. E. Gubernatis, Phys. Rev. B 55, 7464 (1997).
15. P. L. Silvestrelli, S. Baroni, and R. Car, Phys. Rev. Lett. 71, 1148 (1993).
16. N. Rom, D. M. Charutz, and D. Neuhauser, Chem. Phys. Lett. 270, 382 (1997).
17. M. T. Wilson and B. L. Gyorffy, J. Phys.: Condens. Matter 7, 371 (1995).
18. S. Zhang, H. Krakauer, W. Al-Saidi, and M. Suewattana, Comput. Phys. Commun. 169, 394 (2005).
19. M. Suewattana, W. Purwanto, S. Zhang, H. Krakauer, and E. J. Walter (unpublished).
20. W. A. Al-Saidi, Henry Krakauer, and S. Zhang, Phys. Rev. B 73, 075103 (2006).
21. P. O. Widmark, P. A. Malmqvist, and B. Roos, Theor. Chim. Acta 77, 291 (1990).
22. Basis sets can be obtained from the Extensible Computational Chemistry Environment Basis Set Database (http://www.emsl.pnl.gov/forms/basisform.html). The ANO basis sets used for H2 O and O2 are designated " Roos Augmented Double Zeta ANO. " and "Roos Augmented Triple Zeta ANO."
23. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
24. R. L. Stratonovich, Sov. Phys. Dokl. 0038-5689 10.1103/PhysRevLett.3.77 2, 416 (1958); J. Hubbard, Phys. Rev. Lett. 3, 77 (1959).
25. R. L. Stratonovich, Sov. Phys. Dokl. 0038-5689 10.1103/PhysRevLett.3.77 2, 416 (1958); J. Hubbard, Phys. Rev. Lett. 3, 77 (1959).
26. W. Purwanto and S. Zhang, Phys. Rev. A 72, 053610 (2005).
27. W. Purwanto and S. Zhang, Phys. Rev. E 70, 056702 (2004).
28. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, J. Comput. Chem. 14, 1347 (1993); http://www.msg.ameslab.gov/GAMESS/GAMESS.html
29. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, J. Comput. Chem. 14, 1347 (1993); http://www.msg.ameslab.gov/GAMESS/GAMESS.html
30. T. P. Straatsma, E. Aprá, T. L. Windus, NWCHEM, Version 4.6, a computational chemistry package for parallel computers, Pacific Northwest National Laboratory, Richland, Washington 99352-0999, 2004.
31. H.-J. Werner and P. J. Knowles, J. Almlof, MOLPRO, Version 2002.6, a package of ab initio programs, Universitat Bielefeld, Bielefeld, Germany and University of Sussex, Falmer, Brighton, England, 1996.
32. P. J. Knowles and N. C. Handy, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(84)85513-X 111, 315 (1984); P. J. Knowles and N. C. Handy, Comput. Phys. Commun. 54, 75 (1989).
33. P. J. Knowles and N. C. Handy, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(84)85513-X 111, 315 (1984); P. J. Knowles and N. C. Handy, Comput. Phys. Commun. 54, 75 (1989).
34. P. Saxe, H. F. Schaefer III, and N. C. Handy, Chem. Phys. Lett. 79, 202 (1981).
35. C. W. Bauschlicher and P. R. Taylor, J. Chem. Phys. 85, 2779 (1986).
36. J. Olsen, P. Jorgensen, H. Koch, A. Balkova, and R. J. Bartlett, J. Chem. Phys. 104, 8007 (1995).
37. A. Luchow, J. B. Anderson, and D. Feller, J. Chem. Phys. 106, 7706 (1997).
38. D. Feller and K. A. Peterson, J. Chem. Phys. 110, 8384 (1999).
39. A. R. Hoy and P. R. Bunker, J. Mol. Struct. 74, 1 (1979).
40. W. Kolos and C. C. J. Roothaan, Rev. Mod. Phys. 32, 219 (1960).
41. E. R. Davidson, S. A. Hagstrom, S. J. Chakravorty, V. M. Umar, and C. F. Fischer, Phys. Rev. A 44, 7071 (1991).
42. C. Filippi and C. J. Umrigar, J. Chem. Phys. 105, 213 (1996).
43. M. L. Abrams and C. D. Sherrill, J. Chem. Phys. 118, 1604 (2003).
44. C. J. Umrigar, M. P. Nightingale, and K. J. Runge, J. Chem. Phys. 99, 2865 (1993).
45. M. Casula and S. Sorella, J. Chem. Phys. 119, 6500 (2003).
46. J. M. L. Martin, Chem. Phys. Lett. 303, 399 (1999).
47. F. Schautz, H.-J. Flad, and M. Dolg, Theor. Chem. Acc. 99, 231 (1998).
48. A. A. Radzig and B. M. Smirnov, Reference Data on Atoms, Molecules, and Ions (Springer-Verlag, Berlin, 1985).
49. T. Andersen, H. K. Haugen, and H. Hotop, J. Phys. Chem. Ref. Data 28, 1511 (1999).
50. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).