Generalized replica exchange method

Journal of Chemical Physics

Volumn 132, Issue 22, 2010, Pages

  Kim, Jaegil ^a   Keyes, Thomas ^a   Straub, John E ^a  

^a Boston University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CANONICAL ENSEMBLE; DISORDERED PHASIS; DYNAMIC RANGE; EFFECTIVE TEMPERATURE; ENERGY DISTRIBUTIONS; FIRST-ORDER PHASE TRANSITIONS; INVERSE MAPPING; METASTABLE ENERGY STATE; POWER-LAW; REPLICA EXCHANGE; REPLICA EXCHANGE METHOD; STATISTICAL TEMPERATURE; SYSTEM SIZE; TUNNELING TRANSITIONS; UNDERLYING MECHANISM; UNIMODAL;

METASTABLE PHASES; SAMPLING; TUNNELING (EXCAVATION);

PHASE TRANSITIONS;

ARTICLE; HEAT; PHASE TRANSITION; THEORETICAL MODEL; THERMODYNAMICS;

HOT TEMPERATURE; MODELS, THEORETICAL; PHASE TRANSITION; THERMODYNAMICS;

EID: 77953597994     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3432176     Document Type: Article

References (70)

1. R. H. Swendsen and J. S. Wang, Phys. Rev. Lett. PRLTAO 0031-9007 57, 2607 (1986). 10.1103/PhysRevLett.57.2607
2. C. J. Geyer and A. Thompson, J. Am. Stat. Assoc. JSTNAL 0162-1459 90, 909 (1995). 10.2307/2291325
3. K. Hukushima and K. Nemoto, J. Phys. Soc. Jpn. JUPSAU 0031-9015 65, 1604 (1996). 10.1143/JPSJ.65.1604
4. U. H. E. Hansmann, Chem. Phys. Lett. CHPLBC 0009-2614 281, 140 (1997). 10.1016/S0009-2614(97)01198-6
5. Y. Sugita and Y. Okamoto, Chem. Phys. Lett. CHPLBC 0009-2614 314, 141 (1999). 10.1016/S0009-2614(99)01123-9
6. R. Zhou and B. J. Berne, Proc. Natl. Acad. Sci. U.S.A. PNASA6 0027-8424 99, 12777 (2002) 10.1073/pnas.142430099
7. A. E. Garcia and J. N. Onuchic, Proc. Natl. Acad. Sci. U.S.A. PNASA6 0027-8424 100, 13898 (2003). 10.1073/pnas.2335541100
8. R. Yamamoto and W. Kob, Phys. Rev. E PLEEE8 1063-651X 61, 5473 (2000). 10.1103/PhysRevE.61.5473
9. P. A. Frantsuzov and V. A. Mandelshtam, Phys. Rev. E PLEEE8 1063-651X 72, 037102 (2005). 10.1103/PhysRevE.72.037102
10. M. E. J. Newman and G. T. Barkema, Monte Carlo Methods in Statistical Physics (Clarendon, Oxford, 1999).
11. Y. Sugita and Y. Okamoto, Chem. Phys. Lett. CHPLBC 0009-2614 329, 261 (2000) 10.1016/S0009-2614(00)00999-4
12. A. Mitsutake, Y. Sugita, and Y. Okamoto, J. Chem. Phys. JCPSA6 0021-9606 118, 6664 (2003) 10.1063/1.1555847
13. A. Mitsutake, Y. Sugita, and Y. Okamoto, J. Chem. Phys. JCPSA6 0021-9606 118, 6676 (2003). 10.1063/1.1555849
14. F. Calvo and J. P. K. Doye, Phys. Rev. E PLEEE8 1063-651X 63, 010902 (2000). 10.1103/PhysRevE.63.010902
15. R. Faller, Q. Yan, and J. J. de Pablo, J. Chem. Phys. JCPSA6 0021-9606 116, 5419 (2002). 10.1063/1.1456504
16. H. Fukunishi, O. Watanabe, and S. Takada, J. Chem. Phys. JCPSA6 0021-9606 116, 9058 (2002). 10.1063/1.1472510
17. T. W. Whitfield, L. Bu, and J. E. Straub, Physica A PHYADX 0378-4371 305, 157 (2002). 10.1016/S0378-4371(01)00656-2
18. S. Jang, S. Shin, and Y. Park, Phys. Rev. Lett. PRLTAO 0031-9007 91, 058305 (2003). 10.1103/PhysRevLett.91.058305
19. P. Liu, B. Kim, R. A. Friesner, and B. J. Berne, Proc. Natl. Acad. Sci. U.S.A. PNASA6 0027-8424 102, 13749 (2005) 10.1073/pnas.0506346102
20. P. Liu, X. Huang, R. Zhou, and B. J. Berne, J. Phys. Chem. B JPCBFK 1089-5647 110, 19018 (2006). 10.1021/jp060365r
21. X. Cheng, G. Cui, V. Hornak, and C. Simmering, J. Phys. Chem. B JPCBFK 1089-5647 109, 8220 (2005). 10.1021/jp045437y
22. E. Lyman, F. M. Ytreberg, and D. M. Zuckerman, Phys. Rev. Lett. PRLTAO 0031-9007 96, 028105 (2006). 10.1103/PhysRevLett.96.028105
23. F. Calvo, J. Chem. Phys. JCPSA6 0021-9606 123, 124106 (2005). 10.1063/1.2036969
24. S. W. Rick, J. Chem. Phys. JCPSA6 0021-9606 126, 054102 (2007). 10.1063/1.2431807
25. P. Liu and G. A. Voth, J. Chem. Phys. JCPSA6 0021-9606 126, 045106 (2007). 10.1063/1.2408415
26. H. Kamberaj and A. van der Vaart, J. Chem. Phys. JCPSA6 0021-9606 127, 234102 (2007). 10.1063/1.2806930
27. P. Brenner, C. R. Sweet, D. VonHandorf, and J. A. Izaguirre, J. Chem. Phys. JCPSA6 0021-9606 126, 074103 (2007). 10.1063/1.2436872
28. C. Zhang and J. Ma, Phys. Rev. E PLEEE8 1063-651X 76, 036708 (2007). 10.1103/PhysRevE.76.036708
29. S. Trebst, M. Troyer, and U. H. E. Hansmann, J. Chem. Phys. JCPSA6 0021-9606 124, 174903 (2006). 10.1063/1.2186639
30. A. J. Ballard and C. Jarzynski, Proc. Natl. Acad. Sci. U.S.A. PNASA6 0027-8424 106, 12224 (2009). 10.1073/pnas.0900406106
31. P. Kar, W. Nadler, and U. H. E. Hansmann, Phys. Rev. E PLEEE8 1063-651X 80, 056703 (2009). 10.1103/PhysRevE.80.056703
32. D. J. Earl and M. W. Deem, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 7, 3910 (2005). 10.1039/b509983h
33. H. Behringer and M. Pleimling, Phys. Rev. E PLEEE8 1063-651X 74, 011108 (2006). 10.1103/PhysRevE.74.011108
34. D. H. E. Gross, Rep. Prog. Phys. RPPHAG 0034-4885 53, 605 (1990). 10.1088/0034-4885/53/5/003
35. O. Lopez, D. Lacroix, and E. Vient, Phys. Rev. Lett. PRLTAO 0031-9007 95, 242701 (2005). 10.1103/PhysRevLett.95.242701
36. C. Junghans, M. Bachmann, and W. Janke, Phys. Rev. Lett. PRLTAO 0031-9007 97, 218103 (2006). 10.1103/PhysRevLett.97.218103
37. H. Hernández-Rojas and J. M. Gomez Llorente, Phys. Rev. Lett. PRLTAO 0031-9007 100, 258104 (2008). 10.1103/PhysRevLett.100.258104
38. J. Kim, T. Keyes, and J. E. Straub, Phys. Rev. E PLEEE8 1063-651X 79, 030902 (R) (2009). 10.1103/PhysRevE.79.030902
39. P. Labastie and R. L. Whetten, Phys. Rev. Lett. PRLTAO 0031-9007 65, 1567 (1990). 10.1103/PhysRevLett.65.1567
40. D. J. Wales and R. S. Berry, Phys. Rev. Lett. PRLTAO 0031-9007 73, 2875 (1994). 10.1103/PhysRevLett.73.2875
41. M. D'Agostino, F. Gulminelli, Ph. Chomaz, M. Bruno, F. Cannata, R. Bougault, F. Gramegna, I. Iori, N. Le Neindre, G. V. Margagliotti, A. Moroni, and G. Vannini, Phys. Lett. B PYLBAJ 0370-2693 473, 219 (2000). 10.1016/S0370-2693(99)01486-0
42. M. Schmidt, R. Kusche, T. Hippler, J. Donges, W. Kronmüller, B. von Issendorff, and H. Haberland, Phys. Rev. Lett. PRLTAO 0031-9007 86, 1191 (2001). 10.1103/PhysRevLett.86.1191
43. K. Huang, Statistical Mechanics (Wiley, New York, 1972).
44. M. S. S. Challa and J. H. Hetherington, Phys. Rev. Lett. PRLTAO 0031-9007 60, 77 (1988). 10.1103/PhysRevLett.60.77
45. T. Neuhaus, M. P. Magiera, and U. H. E. Hansmann, Phys. Rev. E PLEEE8 1063-651X 76, 045701 (R) (2007). 10.1103/PhysRevE.76.045701
46. J. Kim, Y. Fukunishi, and H. Nakamura, Phys. Rev. E PLEEE8 1063-651X 67, 011105 (2003). 10.1103/PhysRevE.67.011105
47. J. Kim, Y. Fukunishi, A. Kidera, and H. Nakamura, Phys. Rev. E PLEEE8 1063-651X 68, 021115 (2003).
48. E. Heinsalu, R. Tammelo, and T. Örd, Phys. Rev. E PLEEE8 1063-651X 69, 021111 (2004). 10.1103/PhysRevE.69.021111
49. J. Kim, Y. Fukunishi, and H. Nakamura, J. Chem. Phys. JCPSA6 0021-9606 121, 1626 (2004). 10.1063/1.1763841
50. J. Kim, Y. Fukunishi, A. Kidera, and H. Nakamura, J. Chem. Phys. JCPSA6 0021-9606 121, 5590 (2004). 10.1063/1.1786578
51. B. A. Berg and T. Celik, Phys. Rev. Lett. PRLTAO 0031-9007 69, 2292 (1992) 10.1103/PhysRevLett.69.2292
52. B. A. Berg and T. Celik, Phys. Lett. B PYLBAJ 0370-2693 267, 249 (1991). 10.1016/0370-2693(91)91256-U
53. F. Wang and D. P. Landau, Phys. Rev. Lett. PRLTAO 0031-9007 86, 2050 (2001) 10.1103/PhysRevLett.86.2050
54. F. Wang and D. P. Landau, Phys. Rev. E PLEEE8 1063-651X 64, 056101 (2001). 10.1103/PhysRevE.64.056101
55. J. Kim, J. E. Straub, and T. Keyes, Phys. Rev. Lett. PRLTAO 0031-9007 97, 050601 (2006) 10.1103/PhysRevLett.97.050601
56. J. Kim, J. E. Straub, and T. Keyes, J. Chem. Phys. JCPSA6 0021-9606 126, 135101 (2007) 10.1063/1.2711812
57. J. Kim, J. E. Straub, and T. Keyes, Phys. Rev. E PLEEE8 1063-651X 76, 011913 (2007). 10.1103/PhysRevE.76.011913
58. C. Tsallis, J. Stat. Phys. JSTPBS 0022-4715 52, 479 (1988). 10.1007/BF01016429
59. I. Andricioaei and J. E. Straub, Phys. Rev. E PLEEE8 1063-651X 53, R3055 (1996). 10.1103/PhysRevE.53.R3055
60. I. Andricioaei and J. E. Straub, J. Chem. Phys. JCPSA6 0021-9606 107, 9117 (1997). 10.1063/1.475203
61. J. Kim and J. E. Straub, J. Chem. Phys. JCPSA6 0021-9606 130, 144114 (2009). 10.1063/1.3108523
62. U. H. E. Hansmann and Y. Okamoto, Phys. Rev. E PLEEE8 1063-651X 56, 2228 (1997). 10.1103/PhysRevE.56.2228
63. A. M. Ferrenberg and R. H. Swendsen, Phys. Rev. Lett. PRLTAO 0031-9007 63, 1195 (1989). 10.1103/PhysRevLett.63.1195
64. F. Y. Wu, Rev. Mod. Phys. RMPHAT 0034-6861 54, 235 (1982) 10.1103/RevModPhys.54.235
65. F. Y. Wu, Rev. Mod. Phys. RMPHAT 0034-6861 55, 315 (E) (1983). 10.1103/RevModPhys.55.315
66. P. Dayal, S. Trebst, S. Wessel, D. Wurtz, M. Troyer, S. Sabhapandit, and S. N. Coppersmith, Phys. Rev. Lett. PRLTAO 0031-9007 92, 097201 (2004). 10.1103/PhysRevLett.92.097201
67. J. Kim, T. Keyes, and J. E. Straub, J. Chem. Phys. JCPSA6 0021-9606 130, 124112 (2009). 10.1063/1.3095422
68. C. Zhou and J. Su, Phys. Rev. E PLEEE8 1063-651X 78, 046705 (2008). 10.1103/PhysRevE.78.046705
69. K. Binder and D. P. Landau, Phys. Rev. B PRBMDO 0163-1829 30, 1477 (1984). 10.1103/PhysRevB.30.1477
70. A. Bazavov, B. A. Berg, and S. Dubey, Nucl. Phys. B NUPBBO 0550-3213 802, 421 (2008). 10.1016/j.nuclphysb.2008.04.020