On the short-time limit of ring polymer molecular dynamics

Journal of Chemical Physics

Volumn 125, Issue 12, 2006, Pages

  Braams, Bastiaan J ^a   Manolopoulos, David E ^b  

^a EMORY UNIVERSITY   (United States)

^b UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AUTOCORRELATION FUNCTION; CENTROID MOLECULAR DYNAMICS (CMD); PATH INTEGRAL MOLECULAR DYNAMICS (PIMD); RING POLYMER MOLECULAR DYNAMICS (RPMD);

APPROXIMATION THEORY; CORRELATION METHODS; FUNCTION EVALUATION; PHASE EQUILIBRIA; POLYMERS; QUANTUM THEORY;

MOLECULAR DYNAMICS;

EID: 33749237280     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2357599     Document Type: Article

References (68)

1. R. P. Feynman, Rev. Mod. Phys. 20, 367 (1948).
2. R. P. Feynman and A. R. Hibbs, Quantum Mechanics and Path Integrals (McGraw-Hill, New York, 1965).
3. B. J. Berne and D. Thirumalai, Annu. Rev. Phys. Chem. 37, 401 (1986).
4. A. Nakayama and N. Makri, J. Chem. Phys. 125, 024503 (2006).
5. E. Rabani, G. Krilov, and B. J. Berne, J. Chem. Phys. 112, 2605 (2000).
6. G. Krilov, E. Sim, and B. J. Berne, Chem. Phys. 268, 21 (2001).
7. E. Sim, G. Krilov, and B. J. Berne, J. Phys. Chem. A 105, 2824 (2001).
8. E. Rabani, D. R. Reichman, G. Krilov, and B. J. Berne, Proc. Natl. Acad. Sci. U.S.A. 99, 1129 (2002).
9. D. R. Reichman and E. Rabani, Phys. Rev. Lett. 87, 265702 (2001).
10. E. Rabani and D. R. Reichman, Phys. Rev. E 65, 036111 (2002).
11. E. Rabani and D. R. Reichman, J. Chem. Phys. 116, 6271 (2002).
12. D. R. Reichman and E. Rabani, J. Chem. Phys. 116, 6279 (2002).
13. E. Rabani and D. R. Reichman, J. Chem. Phys. 120, 1458 (2004).
14. E. Rabani and D. R. Reichman, Annu. Rev. Phys. Chem. 56, 157 (2005).
15. J. P. Hansen and I. R. McDonald, Theory of Simple Liquids (Academic, London, 1986).
16. D. Kim, J. D. Doll, and J. E. Gubernatis, J. Chem. Phys. 106, 1641 (1997).
17. T. Franosch, M. Fuchs, W. Götze, M. R. Mayr, and A. P. Singh, Phys. Rev. E 56, 5659 (1997).
18. S.-H. Chong and F. Hirata, Phys. Rev. E 58, 7296 (1998).
19. H. Wang, X. Sun, and W. H. Miller, J. Chem. Phys. 108, 9726 (1998).
20. X. Sun, H. Wang, and W. H. Miller, J. Chem. Phys. 109, 7064 (1998).
21. Q. Shi and E. Geva, J. Phys. Chem. A 107, 9059 (2003).
22. Q. Shi and E. Geva, J. Phys. Chem. A 107, 9070 (2003).
23. J. A. Poulsen, G. Nyman, and P. J. Rossky, J. Chem. Phys. 119, 12179 (2003).
24. J. A. Poulsen, G. Nyman, and P. J. Rossky, J. Phys. Chem. A 108, 8743 (2004).
25. J. A. Poulsen, G. Nyman, and P. J. Rossky, J. Phys. Chem. B 108, 19799 (2004).
26. J. A. Poulsen, G. Nyman, and P. J. Rossky, Proc. Natl. Acad. Sci. U.S.A. 102, 6709 (2005).
27. J. S. Shao and N. Makri, J. Phys. Chem. A 103, 7753 (1999).
28. J. S. Shao and N. Makri, J. Phys. Chem. A 103, 9479 (1999).
29. N. J. Wright and N. Makri, J. Chem. Phys. 119, 1634 (2003).
30. A. Nakayama and N. Makri, J. Chem. Phys. 119, 8592 (2003).
31. N. J. Wright and N. Makri, J. Phys. Chem. B 108, 6816 (2004).
32. A. Nakayama and N. Makri, Chem. Phys. 304, 147 (2004).
33. E. Wigner, Phys. Rev. 40, 749 (1932).
34. K. Husimi, Proc. Phys. Math. Soc. Jpn. 22, 264 (1940).
35. J. Liu and N. Makri, Chem. Phys. 322, 23 (2006).
36. J. A. Poulsen and P. J. Rossky (private communication).
37. J. Cao and G. A. Voth, J. Chem. Phys. 99, 10070 (1993).
38. J. Cao and G. A. Voth, J. Chem. Phys. 100, 5093 (1994).
39. J. Cao and G. A. Voth, J. Chem. Phys. 100, 5106 (1994).
40. J. Cao and G. A. Voth, J. Chem. Phys. 101, 6157 (1994).
41. J. Cao and G. A. Voth, J. Chem. Phys. 101, 6168 (1994).
42. G. A. Voth, Adv. Chem. Phys. 93, 135 (1996).
43. S. Jang and G. A. Voth, J. Chem. Phys. 111, 2357 (1999).
44. S. Jang and G. A. Voth, J. Chem. Phys. 111, 2371 (1999).
45. I. R. Craig and D. E. Manolopoulos, J. Chem. Phys. 121, 3368 (2004).
46. I. R. Craig and D. E. Manolopoulos, J. Chem. Phys. 122, 084106 (2005).
47. T. F. Miller III and D. E. Manolopoulos, J. Chem. Phys. 122, 184503 (2005).
48. I. R. Craig and D. E. Manolopoulos, J. Chem. Phys. 123, 034102 (2005).
49. T. F. Miller III and D. E. Manolopoulos, J. Chem. Phys. 123, 154504 (2005).
50. I. R. Craig and D. E. Manolopoulos, Chem. Phys. 322, 236 (2006).
51. D. R. Reichman, P.-N. Roy, S. Jang, and G. A. Voth, J. Chem. Phys. 113, 919 (2000).
52. E. Geva, Q. Shi, and G. A. Voth, J. Chem. Phys. 115, 9209 (2001).
53. A. Horikoshi and K. Kinugawa, J. Chem. Phys. 122, 174104 (2005).
54. J. Lobaugh and G. A. Voth, J. Chem. Phys. 106, 2400 (1997).
55. F. J. Bermejo, K. Kinugawa, C. Cabrillo, S. M. Bennington, B. Fak, M. T. Fernández-Díaz, P. Verkerk, J. Dawidowski, and R. Fernández-Perea, Phys. Rev. Lett. 84, 5359 (2000).
56. Y. Yonetani and K. Kinugawa, J. Chem. Phys. 119, 9651 (2003).
57. T. D. Hone and G. A. Voth, J. Chem. Phys. 121, 6412 (2004).
58. L. Hernández de la Peña and P. G. Kusalik, J. Chem. Phys. 121, 5992 (2004).
59. L. Hernández de la Peña and P. G. Kusalik, J. Am. Chem. Soc. 127, 5246 (2005).
60. M. Parrinello and A. Rahman, J. Chem. Phys. 80, 860 (1984).
61. T. D. Hone, P. J. Rossky, and G. A. Voth, J. Chem. Phys. 124, 154103 (2006).
62. R. Kubo, J. Phys. Soc. Jpn. 12, 570 (1957).
63. R. Kubo, M. Toda, and N. Hashitsume, Statistical Physics II: Nonequilibrium Statistical Mechanics (Springer-Verlag, New York, 1985).
64. E. Rabani, G. Krilov, D. R. Reichman, and B. J. Berne, J. Chem. Phys. 123, 184506 (2005).
65. B. J. Braams, T. F. Miller III, and D. E. Manolopoulos, Chem. Phys. Lett. 418, 179 (2006).
66. D. Chandler and P. G. Wolynes, J. Chem. Phys. 74, 4872 (1981).
67. H. F. Trotter, Proc. Am. Math. Soc. 10, 545 (1959).
68. T. D. Hone, J. A. Poulsen, P. J. Rossky, and D. E. Manolopoulos (unpublished).