Bond breaking with auxiliary-field quantum Monte Carlo

Journal of Chemical Physics

Volumn 127, Issue 14, 2007, Pages

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

^a The College of William and Mary   (United States)

^b Department of Obstetrics Gynecology   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AUXILIARY FIELD QUANTUM MONTE CARLO (AF QMC) METHOD; BOND STRETCHING; COUPLED CLUSTER; HARTREE FOCK; POTENTIAL ENERGY CURVE; TRIAL WAVE FUNCTION;

BONDING; COMPUTATIONAL METHODS; DISSOCIATION; ELECTRON CORRELATIONS; MONTE CARLO METHODS; PHASE BEHAVIOR;

QUANTUM THEORY;

EID: 35248894464     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2770707     Document Type: Article

References (50)

1. W. M. C. Foulkes, L. Mira's, R. J. Needs, and G. Rajagopal, Rev. Mod. Phys. 71, 33 (2001); B. L. Hammond, W. A. Lester, Jr., and P. J. Reynolds, Monte Carlo Methods in Ab Initio Quantum Chemistry (World Scientific, Singapore, 1994).
2. W. M. C. Foulkes, L. Mira's, R. J. Needs, and G. Rajagopal, Rev. Mod. Phys. 71, 33 (2001); B. L. Hammond, W. A. Lester, Jr., and P. J. Reynolds, Monte Carlo Methods in Ab Initio Quantum Chemistry (World Scientific, Singapore, 1994).
3. J. W. Moskowitz, K. E. Schmidt, M. A. Lee, and M. H. Kalos, J. Chem. Phys. 0021-9606 10.1063/1.443612 77, 349 (1982); P. J. Reynolds, D. M. Ceperley, B. J. Alder, and W. A. Lester, J. Chem. Phys. 77, 5593 (1982).
4. J. W. Moskowitz, K. E. Schmidt, M. A. Lee, and M. H. Kalos, J. Chem. Phys. 0021-9606 10.1063/1.443612 77, 349 (1982); P. J. Reynolds, D. M. Ceperley, B. J. Alder, and W. A. Lester, J. Chem. Phys. 77, 5593 (1982).
5. S. Zhang and H. Krakauer, Phys. Rev. Lett. 90, 136401 (2003).
6. S. Zhang, J. Carlson, and J. E. Gubernatis, Phys. Rev. B 55, 7464 (1997).
7. D. M. Ceperley and B. J. Alder, J. Chem. Phys. 0021-9606 10.1063/1.447637 81, 5833 (1984); J. B. Anderson, Rev. Comput. Chem. 1069-3599 10.1002/9780470125908.ch3 13, 133 (1999); S. Zhang and M. H. Kalos, Phys. Rev. Lett. 67, 3074 (1991).
8. D. M. Ceperley and B. J. Alder, J. Chem. Phys. 0021-9606 10.1063/1.447637 81, 5833 (1984); J. B. Anderson, Rev. Comput. Chem. 1069-3599 10.1002/9780470125908.ch3 13, 133 (1999); S. Zhang and M. H. Kalos, Phys. Rev. Lett. 67, 3074 (1991).
9. D. M. Ceperley and B. J. Alder, J. Chem. Phys. 0021-9606 10.1063/1.447637 81, 5833 (1984); J. B. Anderson, Rev. Comput. Chem. 1069-3599 10.1002/9780470125908.ch3 13, 133 (1999); S. Zhang and M. H. Kalos, Phys. Rev. Lett. 67, 3074 (1991).
10. S. Zhang, in Theoretical Methods for Strongly Correlated Electrons, edited by, D. Senechal, A.-M. Tremblay, and, C. Bourbonnais, (Springer, New York, 2003).
11. J. B. Anderson, J. Chem. Phys. 0021-9606 10.1063/1.431514 63, 1499 (1975); D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).
12. J. B. Anderson, J. Chem. Phys. 0021-9606 10.1063/1.431514 63, 1499 (1975); D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).
13. N. Rom, D. M. Charutz, and D. Neuhauser, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(97)00370-9 270, 382 (1997); R. Baer, M. Head-Gordon, and D. Neuhauser, J. Chem. Phys. 109, 6219 (1998).
14. N. Rom, D. M. Charutz, and D. Neuhauser, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(97)00370-9 270, 382 (1997); R. Baer, M. Head-Gordon, and D. Neuhauser, J. Chem. Phys. 109, 6219 (1998).
15. P. L. Silvestrelli, S. Baroni, and R. Car, Phys. Rev. Lett. 71, 1148 (1993).
16. R. Blankenbecler, D. J. Scalapino, and R. L. Sugar, Phys. Rev. D 24, 2278 (1981).
17. G. Sugiyama and S. E. Koonin, Ann. Phys. (N.Y.) 168, 1 (1986).
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, Phys. Rev. B 75, 245123 (2007).
20. W. A. Al-Saidi, H. Krakauer, and S. Zhang, Phys. Rev. B 73, 075103 (2006).
21. W. A. Al-Saidi, S. Zhang, and H. Krakauer, J. Chem. Phys. 124, 224101 (2006).
22. W. A. Al-Saidi, H. Krakauer, and S. Zhang, J. Chem. Phys. 125, 154110 (2006).
23. W. A. Al-Saidi, H. Krakauer, and S. Zhang, J. Chem. Phys. 126, 194105 (2007).
24. J. Cizek, J. Chem. Phys. 45, 4256 (1966).
25. T. Crawford and H. Schaefer, Rev. Comput. Chem. 14, 33 (2000).
26. P. Piecuch, V. Spirko, A. E. Kondo, and J. Paldus, J. Chem. Phys. 104, 4699 (1996).
27. A. Dutta and C. D. Sherrill, J. Chem. Phys. 118, 1610 (2003).
28. M. Musial and R. J. Bartlett, J. Chem. Phys. 122, 224 102 (2005).
29. P. Piecuch and K. Kowalski, J. Chem. Phys. 113, 5644 (2000).
30. R. J. Bartlett, Int. J. Mol. Sci. 3, 579 (2002).
31. T. V. Voorhis and M. Head-Gordon, Chem. Phys. Lett. 317, 575 (2000).
32. P. Piecuch, K. Kowalski, I. S. O. Pimienta, and M. J. McGuire, Int. Rev. Phys. Chem. 21, 527 (2002).
33. A. D. Bochevarov, B. Temelso, and C. D. Sherrill, J. Chem. Phys. 125, 4699 (2006).
34. Z. Sun, R. N. Barnett, and W. A. Lester, Jr., Chem. Phys. Lett. 195, 365 (1992).
35. S. R. White and R. L. Martin, J. Chem. Phys. 110, 4127 (1999).
36. G. K.-L. Chan and M. Head-Gordon, J. Chem. Phys. 118, 8551 (2003).
37. U. Schollwöck, Rev. Mod. Phys. 77, 259 (2005).
38. R. L. Stratonovich, Sov. Phys. Dokl. 0038-5689 2, 416 (1958); J. Hubbard, Phys. Rev. Lett. 3, 77 (1959).
39. R. L. Stratonovich, Sov. Phys. Dokl. 0038-5689 2, 416 (1958); J. Hubbard, Phys. Rev. Lett. 3, 77 (1959).
40. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
41. T. P. Straatsma, E. Aprá, T. L. Windus, " NWCHEM, A Computational Chemistry Package for Parallel Computers, Version 4.6. " (2004), Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA.
42. Revision A.11.4, M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 98, Gaussian, Inc., Pittsburgh, PA, 2002.
43. MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from J. Almlof, R. D. Amos, M. J. O. Deegan, Universitat Bielefeld, Bielefeld, Germany, University of Sussex, Falmer, Brighton, England, 1996.
44. B. O. Roos, P. R. Taylor, and P. E. M. Siegbahn, Chem. Phys. 48, 157 (1980).
45. 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).
46. 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).
47. G. K.-L. Chan, N. Kallay, and J. Gauss, J. Chem. Phys. 121, 6110 (2004).
48. W. D. Laidig, P. Saxe, and R. J. Bartlett, J. Chem. Phys. 86, 887 (1987).
49. T. V. Voorhis and M. Head-Gordon, J. Chem. Phys. 112, 5633 (2000).
50. J. Hachmann, W. Gardoen, and G. K.-L. Chan, J. Chem. Phys. 125, 144101 (2006).