Quantum Monte Carlo study of Jastrow perturbation theory. I. Wave function optimization

Journal of Chemical Physics

Volumn 131, Issue 10, 2009, Pages

  Luo, Hongjun ^a   Hackbusch, Wolfgang ^a   Flad, Heinz Jürgen ^b  

^a MAX PLANCK INSTITUTE FOR MATHEMATICS IN THE SCIENCES   (Germany)

^b TECHNISCHE UNIVERSITÄT BERLIN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CUMULANTS; ENERGY MINIMIZATION; FAST CONVERGENCE; FIRST-ORDER; INITIAL GUESS; MODEL HAMILTONIANS; MONTE CARLO IMPLEMENTATION; NEWTON'S METHODS; PERTURBATION ANALYSIS; PERTURBATION EQUATION; PERTURBATION THEORY; PERTURBATIVE APPROACH; QUANTUM MONTE CARLO CALCULATIONS; QUANTUM MONTE CARLO STUDIES; SIZE-CONSISTENCY; SMALL MOLECULES; STATISTICAL ERRORS; STATISTICAL FLUCTUATIONS; VARIANCE MINIMIZATION;

HAMILTONIANS; MONTE CARLO METHODS; NEWTON-RAPHSON METHOD; OPTIMIZATION; WAVE FUNCTIONS;

PERTURBATION TECHNIQUES;

EID: 70349286248     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3220631     Document Type: Article

References (70)

1. G. Stollhoff and P. Fulde, J. Chem. Phys. 0021-9606 73, 4548 (1980). 10.1063/1.440693
2. K. W. Becker and P. Fulde, J. Chem. Phys. 0021-9606 91, 4223 (1989). 10.1063/1.456801
3. H. Stoll, J. Chem. Phys. 0021-9606 97, 8449 (1992). 10.1063/1.463415
4. B. Paulus, Phys. Rep. 0370-1573 428, 1 (2006). 10.1016/j.physrep.2006.01. 003
5. S. Saebø and P. Pulay, Annu. Rev. Phys. Chem. 0066-426X 44, 213 (1993). 10.1146/annurev.pc.44.100193.001241
6. M. Schütz, G. Hetzer, and H. -J. Werner, J. Chem. Phys. 0021-9606 111, 5691 (1999). 10.1063/1.479957
7. G. E. Scuseria and P. Y. Ayala, J. Chem. Phys. 0021-9606 111, 8330 (1999). 10.1063/1.480174
8. M. Schütz and H. -J. Werner, J. Chem. Phys. 0021-9606 114, 661 (2001). 10.1063/1.1330207 (Pubitemid 32138502)
9. H. Kümmel, Theor. Chim. Acta 0040-5744 80, 81 (1991). 10.1007/BF01119615
10. P. Fulde, Int. J. Quantum Chem. 0020-7608 76, 385 (2000). 10.1002/(SICI)1097-461X(2000)76:3<385::AID-QUA7>3.0.CO;2-H
11. P. Fulde, Electron Correlations in Molecules and Solids, 3rd ed. (Springer, Berlin, 1995).
12. J. W. Clark, in Progress in Nuclear and Particle Physics, edited by, D. H. Wilkinson, (Pergamon, Oxford, 1979), Vol. 2, p. 89.
13. T. Helgaker, P. Jørgensen, and J. Olsen, Molecular Electronic-Structure Theory (Wiley, New York, 1999).
14. A. Bijl, Physica (Utrecht) 0031-8914 7, 869 (1940). 10.1016/0031-8914(40) 90166-5
15. R. B. Dingle, Philos. Mag. 40, 573 (1949).
16. R. Jastrow, Phys. Rev. 0096-8250 98, 1479 (1955). 10.1103/PhysRev.98.1479
17. E. Krotscheck, Phys. Rev. B 0163-1829 31, 4267 (1985). 10.1103/PhysRevB.31.4267
18. E. Krotscheck, W. Kohn, and G. -X. Qian, Phys. Rev. B 0163-1829 32, 5693 (1985). 10.1103/PhysRevB.32.5693
19. C. E. Campbell, E. Krotscheck, and T. Pang, Phys. Rep. 0370-1573 223, 1 (1992). 10.1016/0370-1573(92)90119-K
20. R. F. Bishop, Theor. Chim. Acta 0040-5744 80, 95 (1991). 10.1007/BF01119617
21. A. Lüchow and J. B. Anderson, Annu. Rev. Phys. Chem. 0066-426X 51, 501 (2000). 10.1146/annurev.physchem.51.1.501
22. W. M. C. Foulkes, L. Mitas, R. J. Needs, and G. Rajagopal, Rev. Mod. Phys. 0034-6861 73, 33 (2001). 10.1103/RevModPhys.73.33
23. H. Luo, D. Kolb, H. -J. Flad, and W. Hackbusch, Phys. Rev. B 0163-1829 75, 125111 (2007). 10.1103/PhysRevB.75.125111
24. J. O. Hirschfelder, J. Chem. Phys. 0021-9606 39, 2099 (1963). 10.1063/1.1734587
25. R. A. Sack, J. Chem. Phys. 0021-9606 39, 3275 (1963). 10.1063/1.1734189
26. J. O. Hirschfelder, W. Byers Brown, and S. T. Epstein, Recent Advances in Quantum Chemistry (Academic, New York, 1964), Vol. 1, p. 255.
27. P. D. Robinson, J. H. Huntington, and J. O. Hirschfelder, J. Chem. Phys. 0021-9606 42, 1879 (1965). 10.1063/1.1696218
28. C. F. Lebeda and D. M. Schrader, Chem. Phys. Lett. 0009-2614 2, 389 (1968). 10.1016/0009-2614(68)80034-X
29. H. Conroy, J. Chem. Phys. 0021-9606 41, 1331 (1964). 10.1063/1.1726069
30. R. L. Coldwell, Int. J. Quantum Chem., Symp. 11, 215 (1977).
31. C. J. Umrigar, K. G. Wilson, and J. W. Wilkins, in Computer Simulation Studies in Condensed Matter Physics: Recent Developments, edited by, D. P. Landau, and, H. B. Schüttler, (Springer, Berlin, 1988).
32. C. J. Umrigar, K. G. Wilson, and J. W. Wilkins, Phys. Rev. Lett. 0031-9007 60, 1719 (1988). 10.1103/PhysRevLett.60.1719
33. K. E. Schmidt and J. W. Moskowitz, J. Chem. Phys. 0021-9606 93, 4172 (1990). 10.1063/1.458750
34. Z. Sun, S. Huang, R. N. Barnett, and W. A. Lester, Jr., J. Chem. Phys. 0021-9606 93, 3326 (1990). 10.1063/1.458813
35. S. A. Alexander, R. L. Coldwell, H. J. Monkhorst, and J. D. Morgan III, J. Chem. Phys. 0021-9606 95, 6622 (1991). 10.1063/1.461532
36. H. Huang and Z. Cao, J. Chem. Phys. 0021-9606 104, 200 (1996). 10.1063/1.470889
37. P. R. C. Kent, R. J. Needs, and G. Rajagopal, Phys. Rev. B 0163-1829 59, 12344 (1999). 10.1103/PhysRevB.59.12344
38. A. J. Williamson, S. D. Kenny, G. Rajagopal, A. J. James, R. J. Needs, L. M. Fraser, W. M. C. Foulkes, and P. Maccallum, Phys. Rev. B 0163-1829 53, 9640 (1996). 10.1103/PhysRevB.53.9640
39. N. D. Drummond, M. D. Towler, and R. J. Needs, Phys. Rev. B 0163-1829 70, 235119 (2004). 10.1103/PhysRevB.70.235119 (Pubitemid 40270736)
40. C. Filippi and C. J. Umrigar, J. Chem. Phys. 0021-9606 105, 213 (1996). 10.1063/1.471865
41. S. Huang, Z. Sun, and W. A. Lester, Jr., J. Chem. Phys. 0021-9606 92, 597 (1990). 10.1063/1.458409
42. M. Snajdr, J. R. Dwyer, and S. M. Rothstein, J. Chem. Phys. 0021-9606 111, 9971 (1999). 10.1063/1.480351
43. M. Snajdr and S. M. Rothstein, J. Chem. Phys. 0021-9606 112, 4935 (2000). 10.1063/1.481047
44. F. J. Gálvez, E. Buendía, and A. Sarsa, J. Chem. Phys. 0021-9606 115, 1166 (2001). 10.1063/1.1381408
45. X. Lin, H. Zhang, and A. M. Rappe, J. Chem. Phys. 0021-9606 112, 2650 (2000). 10.1063/1.480839 (Pubitemid 33640687)
46. M. W. Lee, M. Mella, and A. M. Rappe, J. Chem. Phys. 0021-9606 122, 244103 (2005). 10.1063/1.1924690 (Pubitemid 41012617)
47. C. J. Umrigar and C. Filippi, Phys. Rev. Lett. 0031-9007 94, 150201 (2005). 10.1103/PhysRevLett.94.150201
48. J. Toulouse and C. J. Umrigar, J. Chem. Phys. 0021-9606 126, 084102 (2007). 10.1063/1.2437215 (Pubitemid 46355599)
49. M. Casula, C. Attaccalite, and S. Sorella, J. Chem. Phys. 0021-9606 121, 7110 (2004). 10.1063/1.1794632
50. S. Sorella, Phys. Rev. B 0163-1829 71, 241103 (R) (2005). 10.1103/PhysRevB.71.241103 (Pubitemid 41702937)
51. S. Sorella, M. Casula, and D. Rocca, J. Chem. Phys. 0021-9606 127, 014105 (2007). 10.1063/1.2746035 (Pubitemid 47245118)
52. C. J. Umrigar, J. Toulouse, C. Filippi, S. Sorella, and R. G. Hennig, Phys. Rev. Lett. 0031-9007 98, 110201 (2007). 10.1103/PhysRevLett.98.110201 (Pubitemid 46434400)
53. S. Fahy, in Quantum Monte Carlo Methods in Physics and Chemistry, NATO Advanced Studies Institute, Series C: Mathematical and Physical Sciences, edited by, M. P. Nightingale, and, C. J. Umrigar, (Plenum, New York, 1999), Vol. 525, p. 101.
54. C. Filippi and S. Fahy, J. Chem. Phys. 0021-9606 112, 3523 (2000). 10.1063/1.480507
55. F. Schautz and S. Fahy, J. Chem. Phys. 0021-9606 116, 3533 (2002). 10.1063/1.1447883 (Pubitemid 34923795)
56. F. Schautz and C. Filippi, J. Chem. Phys. 0021-9606 120, 10931 (2004). 10.1063/1.1752881
57. A. Scemama and C. Filippi, Phys. Rev. B 0163-1829 73, 241101 (R) (2006). 10.1103/PhysRevB.73.241101 (Pubitemid 43882716)
58. D. Prendergast, D. Bevan, and S. Fahy, Phys. Rev. B 0163-1829 66, 155104 (2002). 10.1103/PhysRevB.66.155104
59. S. Wilson, Electron Correlation in Molecules (Clarendon, Oxford, 1984).
60. L. V. Kantorovich and G. P. Akilov, Functional Analysis in Normed Spaces (Pergamon, London, 1964).
61. M. P. Nightingale and V. Melik-Alaverdian, Phys. Rev. Lett. 0031-9007 87, 043401 (2001). 10.1103/PhysRevLett.87.043401
62. S. F. Boys and N. C. Handy Proc. R. Soc. London, Ser. A 0950-1207 310, 63 (1969). 10.1098/rspa.1969.0062
63. E. Clementi and C. Roetti, At. Data Nucl. Data Tables 0092-640X 14, 177 (1974). 10.1016/S0092-640X(74)80016-1
64. MOLPRO, a package of ab initio programs designed by H. -J. Werner and P. J. Knowles with contributions from R. D. Amos, A. Bernhardsson, A. Berning
65. H. -J. Flad, W. Hackbusch, H. Luo, and D. Kolb, Phys. Rev. B 0163-1829 71, 125115 (2005). 10.1103/PhysRevB.71.125115 (Pubitemid 40777622)
66. H. -J. Flad, W. Hackbusch, and R. Schneider, Math. Modell. Numer. Anal. 0764-583X 41, 261 (2007). 10.1051/m2an:2007016
67. P. T. A. Galek, N. C. Handy, and W. A. Lester, Jr., Mol. Phys. 0026-8976 104, 3069 (2006). 10.1080/00268970600962071 (Pubitemid 44671562)
68. M. D. Brown, J. R. Trail, P. L. Rios, and R. J. Needs, J. Chem. Phys. 0021-9606 126, 224110 (2007). 10.1063/1.2743972 (Pubitemid 46961580)
69. S. J. Chakravorty, S. R. Gwaltney, E. R. Davidson, F. A. Parpia, and C. F. Fischer, Phys. Rev. A 1050-2947 47, 3649 (1993). 10.1103/PhysRevA.47.3649
70. S. -K. Ma, Statistical Mechanics (World Scientific, Singapore, 1985).