Path integral simulations of atomic and molecular systems

International Reviews in Physical Chemistry

Volumn 16, Issue 4, 1997, Pages 421-444

  Chakravarty, Charusita ^a  

^a INDIAN INSTITUTE OF TECHNOLOGY DELHI   (India)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001239898     PISSN: 0144235X     EISSN: 1366591X     Source Type: Journal    
DOI: 10.1080/014423597230190     Document Type: Article

References (106)

1. Cicotti, G., Frenkel, D., and McDonald, I. R., (editors), 1987, Simulation of Liquids and Solids (Amsterdam: North-Holland).
2. Allen, M.P., and Tildesley, D. J., 1987, Computer Simulation of Liquids (Oxford: Clarendon Press).
3. Binder, K. (editor), 1992, The Monte Carlo Method in Condensed Matter Physics (Berlin: Springer).
4. Ceperley, D. M., and Alder, B., 1986, Science, 231, 555.
5. Hammond, B. L., Lester, W. A., and Reynolds, P. J., 1994, Quantum Monte Carlo Methods in Ab Initio Quantum Chemistry (Singapore: World Scientific).
6. Ceperley, D. M., 1995, Rev. mod. Phys., 67, 279.
7. Ceperley, D. M., and Mitas, L., 1996, Adv. Chem. Phys., 93, 1.
8. Mitas, L., 1996, Comput. Phys. Commun., 96, 107.
9. Chakravarty, C., 1995, Curr. Sci., 69, 739.
10. Ceperley, D. M., 1996, Simulation in Condensed Matter Physics and Chemistry, edited by K. Binder and G. Ciccotti (Berlin: Springer-Verlag).
11. Szabo, A., and Ostlund, N. S., 1982, Modern Quantum Chemistry (New York: MacMillan).
12. Labanowski, J. K., and Andzelm, J. W. (editors), 1991, Density Functional Methods in Chemistry (New York: Springer).
13. Parsonage, N. G., and Stavely, L. A. K., 1987, Disorder in Crystals (Oxford: Clarendon Press).
14. Chandler, D., 1991, Liquids, Freezing and the Glass Transition, edited by J. P. Hansen, D. Levesque and J. Zinn-Justin (Amsterdam: Elsevier).
15. Liu, K., Brown, M.G., Saykally, R. J., Gregory, J. K., and Clary, D. C., 1996, Nature, 381, 501.
16. Feynman, R. P., 1948, Rev. mod. Phys., 20, 367.
17. Feynman, R. P., and Hibbs, A. R., 1965, Path Integrals and Quantum Mehcanics (New York: McGraw-Hill).
18. Feynman, R. P., 1972, Statistical Mechanics (Reading, MA: Addison-Wesley).
19. Morita, T., 1973, J. Phys. Soc. Jap., 35, 98.
20. Barker, J., 1979, J. chem. Phys., 70, 2914.
21. Chandler, D., and Wolynes, P. G., 1981, J. chem. Phys., 74, 4078.
22. Schweizer, K. S., Stratt, R. M., Chandler, D., and W olynes, P. G., 1981, J. chem. Phys., 75, 1347.
23. Parrinello, M., and Rahman, A., 1984, J. chem. Phys., 80, 860.
24. De Raedt, B., Sprik, L. M., and Klein, M. L., 1984, J. chem. Phys., 80, 5719.
25. Pollock, E. L., and Ceperley, D. M., 1984, Phys. Rev. B, 30, 255.
26. Negele, J. W., and Orland, H., 1988, Quantum Many-Particle Systems (Reading, MA: Addison-Wesley).
27. Schulman, L. S., 1981, Techniques and Applications of Path Integration (New York: Wiley).
28. Marx, D., and Parrinello, M., 1994, Z. Phys. B (Rapid Note), 95, 143.
29. Cheng, H.-P., Barnett, R.N., and Landman, U., 1995, Chem. Phys. Lett., 237, 161.
30. Marx, D., and Parrinello, M., 1995, Nature, 375, 216.
31. Marx, D., and Parrinello, M., 1996, Science, 271, 179.
32. Marx, D., and Parrinello, M., 1996, J. chem. Phys., 104, 4077.
33. Tuckerman, M. E., Marx, D., Klein, M. L., and Parrinello, M., 1996, J. chem. Phys., 104, 5579.
34. Tuckerman, M. E., Ungar, P. J., Vonrosenvinge, T. R., and Klein, M. L., 1996, J.phys. Chem., 100, 12878.
35. Tuckerman, M. E., Marx, D., Klein, M. L., and Parrinello, M., 1997, Science, 275, 817.
36. Stich, I., Marx, D., Parrinello, M., and TERAKURA, K., 1997, Phys. Rev. Lett., 78, 3669.
37. Chakravarty, C. (unpublished).
38. Cao, J., and Berne, B. J., 1993, J. chem. Phys., 99, 2902.
39. Silver, R. N., Sivia, D. S., and Gubernatis, J. E., 1990, Phys. Rev. B, 41, 2380.
40. Gubernatis, J. E., Jarrell, M., Silver, R. N., and Sivia, D. S., 1991, Phys. Rev. B, 44, 6011.
41. Gallichio, E., and Berne, B. J., 1994, J. chem. Phys., 101, 9909.
42. Suzuki, M., 1976, Commun. Math. Phys., 51, 183.
43. Suzuki, M., 1977, Commun. Math. Phys., 57, 193.
44. DeRaedt, H., and DeRaedt, B., 1983, Phys. Rev. A, 28, 3575.
45. Takahashi, M., and Imada, M., 1984, J. Phys. Soc. Jap., 53, 3765.
46. Runge, K., and Chester, G. V., 1988, Phys. Rev. B, 38, 135.
47. Doll, J. D., Coalson, R. D., and Freeman, D. L., 1985, Phys. Rev. Lett., 55, 1.
48. Coalson, R. D., Freeman, D. L., and Doll, J. D., 1986, J. chem. Phys., 85, 4567.
49. Doll, J. D., Freeman, D. L., and Beck, T. L., 1990, Adv. Chem. Phys., 78, 61.
50. Chakravarty, C., 1995, Molec. Phys., 84, 845.
51. Scharf, D., Martyna, G. J., and Klein, M. L., 1992, Chem. Phys. Lett., 197, 231.
52. Chakravarty, C., 1993, J. chem. Phys., 99, 8038.
53. Trivedi, N., 1993, Computer Simulation Studies in Condensed-Matter Physics V, edited by D. P. Landau, K. K. Mon and H.-B. Schuttler (Berlin: Springer-Verlag).
54. Ceperley, D. M., 1991, J. statist. Phys., 63, 1237.
55. Ceperley, D. M., 1992, Phys. Rev. Lett., 69, 331.
56. Boninsegni, M., and Ceperley, D. M., 1995, Phys. Rev. Lett., 74, 2288.
57. Pierleoni, C., Bernu, B., Ceperley, D. M., and Magro, R. W., 1994, Phys. Rev. Lett., 73, 2145.
58. Hernandez, J. P., 1991, Rev. mod. Phys., 63, 675.
59. Chandler, D., and Leung, K., 1994, Annu. Rev. Phys. Chem., 45, 557.
60. Thompson, J. C., 1985, Metal-Non-Metal Transitions, edited by P. P. Edwards and C. N. R. Rao (London: Taylor and Francis).
61. Coker, D. F., Berne, B. J., and THIRUMALAI, D., 1987, J. chem. Phys., 86, 5689.
62. Space, B., Coker, D. F., Liu, Z. H., Berne, B. J., and Martyna, G., 1992, J. chem. Phys., 97, 2002.
63. Liu, Z., and Berne, B. J., 1993, J. chem. Phys., 99, 9054.
64. Rossky, P. J., and Schnittker, J., 1988, J. phys. Chem., 92, 4277.
65. Hart, E. J., and Boag, J. W., 1962, J. Am. Chem. Soc., 84, 4090.
66. Landmann, U., Barnett, R. N., Cleveland, C. L., Scharf, D., and Jortner, J., 1991, J. phys. Chem., 91, 4890.
67. Barnett, R. N., Landmann, U., Cleveland, C. L., and Jortner, J., 1987, Phys. Rev. Lett., 59, 811.
68. Sprik, M., Impey, R., and Klein, M. L., 1986, Phys. Rev. Lett., 56, 2326.
69. Den, Z., Martyna, G. J., and Klein, M. L., 1992, Phys. Rev. Lett., 68, 2496.
70. Martyna, G. J., Deng, Z., and Klein, M. L., 1993, J. chem. Phys., 98, 555.
71. Deng, Z., Martyna, G. J., and Klein, M. L., 1994, J. chem. Phys., 100, 7590.
72. Cuccoli, A., Macchi, A., Tognetti, V., and Vaia, R., 1993, Phys. Rev. B, 47, 14923.
73. Timms, D. N., Evans, A. C., Boninsegni, M., Ceperley, D. M., Mayers, J., and Simmons, R. O., 1996, J. Phys.: condensed Matter, 8, 6665.
74. Ceperley, D. M., Simmons, R. O., and Blasdell, R. C., 1996, Phys. Rev. Lett., 77, 115.
75. Muser, M. H., Nielaba, P., and Binder, K., 1993, Phys. Rev. B, 51, 2723.
76. Berry, R. S., 1994, J. phys. Chem., 98, 6910.
77. Whaley, K. B., 1994, Int. Rev. Phys. Chem., 13, 41.
78. Sindzingre, P., Klew, M. L., and Ceperley, D. M., 1989, Phys. Rev. Lett., 63, 1601.
79. Bartelt, A., Close, J. D., Federmann, F., Quaas, N., Toennies, J. P., 1996, Phys. Rev. Lett., 77, 3525.
80. Stienkemeier, F., Higgins, J., Callegari, C., Kanorsky, S. I., Ernst, W. E., and Scoles, G., 1996, Z. Phys. D, 38, 253.
81. Hartmann, M., Miller, R. E., Toennies, J. P., and Vilesov, A., 1995, Phys. Rev. Lett., 75, 1566.
82. Yongkyung, K., Ceperley, D. M., and Whaley, K. B., 1996, J. chem. Phys., 104, 2341.
83. Sindzingre, P., Ceperley, D. M., and Klein, M. L., 1991, Phys. Rev. Lett., 67, 1871.
84. Rick, R. W., Leitner, D. L., Doll, J. D., Freeman, D. L., and Frantz, D. D., 1991, J. chem. Phys., 95, 6658.
85. Frantz, D. D., Freeman, D. L., and Doll, J. D., 1992, J. chem. Phys., 97, 5713.
86. Chakravarty, C., 1995, J. chem. Phys., 102, 956.
87. Scharf, D., Martyna, G. J., and Klein, M. L., 1993, J. chem. Phys., 99, 8997.
88. Scharf, D., Klein, M. L., and Martyna, G. J., 1992, J. chem. Phys., 97, 3590.
89. Chakravarty, C., 1995, J. chem. Phys., 103, 10 663.
90. Chakravarty, C., and R amaswamy, R., 1997, J. chem. Phys., 106, 5564.
91. Chakravarty, C., 1995, Phys. Rev. Lett., 75, 1727.
92. Chakravarty, C., 1996, J. chem. Phys., 104, 7223.
93. Buch, V., 1994, J. chem. Phys., 100, 7610.
94. Pollock, E. L., and Runge, K. J., 1994, Physica B, 197, 180.
95. Muser, M. H., and Berne, B. J., 1996, Phys. Rev. Lett., 77, 2638.
96. Nicholson, D., and Parsonage, N. G., 1982, Computer Simulation and Statistical Mechanics of Adsorption (New York: Academic Press).
97. Abraham, F. F., and Broughton, J. Q., 1987, Phys. Rev. Lett., 59, 64.
98. Chakravarty, C., 1997, J. phys. Chem., 100, 1878.
99. Marx, D., Opitz, O., Nielaba, P., and Binder, K., 1993, Phys. Rev. Lett., 70, 2908.
100. Marx, D., Sengupta, S., Nielaba, P., and Binder, K., 1994, Phys. Rev. Lett., 72, 262.
101. Marx, D., Sengupta, S., and Nielaba, P., 1994, Ber. Bunsen ges. Phys. Chem., 98, 525.
102. Voth, G. A., Chandler, D., and Miller, W. H., 1989, J. chem. Phys., 91, 7749.
103. Marchi, M., and Chandler, D., 1991, J. chem. Phys., 95, 889.
104. Mills, G., and Jonsson, H., 1994, Phys. Rev. Lett., 72, 1124.
105. Mattson, T. R., and Wahnstrom, G., 1995, Phys. Rev. B, 51, 1885.
106. Marchi, M., Gehlen, J. N., Chandler, D., and Newton, M., 1993, J. Am. Chem. Soc., 115, 4178.