Free energy landscape from path-sampling: Application to the structural transition in LJ38

European Physical Journal B

Volumn 53, Issue 1, 2006, Pages 47-60

  Adjanor, G ^a   Athenes M ^a   Calvo, F ^b  

^a SERVICE DE RECHERCHES DE MÉTALLURGIE PHYSIQUE   (France)

^b UNIVERSITÉ PAUL SABATIER   (France)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; COMPUTER SIMULATION; ELECTRONIC STRUCTURE; FREE ENERGY; HARMONIC ANALYSIS; MONTE CARLO METHODS;

ATOMIC CLUSTERS; HARMONIC SUPERPOSITION; PATH SAMPLING; STRUCTURAL TRANSITION;

PHASE TRANSITIONS;

EID: 33749024419     PISSN: 14346028     EISSN: 14346036     Source Type: Journal    
DOI: 10.1140/epjb/e2006-00353-0     Document Type: Article

References (47)

1. G.M. Torrie, J.P. Valleau, J. Comput. Phys. 23, 187 (1977)
2. B.A. Berg, T. Neuhaus, Phys. Lett. B 267, 249 (1991)
3. B.A. Berg, T. Neuhaus, Phys. Rev. Lett. 68, 9 (1992)
4. E. Marinari, G. Parisi, Europhys. Lett. 19, 451 (1992)
5. J. VandeVondele, U. Röthlisberger, J. Chem. Phys. 113, 4863 (2000)
6. F. Wang, D.P. Landau, Phys. Rev. Lett. 86, 2050 (2001)
7. F. Calvo, Molec. Phys. 100, 3421 (2003)
8. E.A. Carter, G. Ciccotti, J.T. Hynes, R. Kapral, Chem. Phys. Lett. 156, 472 (1989)
9. W. Watanabe, W.P. Reinhardt, Phys. Rev. Lett. 65, 3301 (1990)
10. C. Jarzynski, Phys. Rev. Lett. 78, 2690 (1997)
11. C. Dellago, P.G. Bolhuis, F.S. Csajka, D. Chandler, J. Chem. Phys. 108, 1964 (1998)
12. D.J. Wales, Molec. Phys. 100, 3285 (2002)
13. D.M. Ceperley, Rev. Mod. Phys. 67, 279 (1995)
14. P.A. Frantsuzov, V.A. Mandelshtam, J. Chem. Phys. 121, 9247 (2004)
15. M. Athènes, Eur. Phys. J. B 38, 651 (2004)
16. J.P.K. Doye, M.A. Miller, D.J. Wales, J. Chem. Phys. 110, 6896 (1999)
17. M.A. Miller, J.P.K. Doye, D.J. Wales, Phys. Rev. E 60, 3701 (1999)
18. D.J. Wales, Molec. Phys. 102, 891 (2004)
19. P.J. Steinhardt, D.R. Nelson, M. Ronchetti, Phys. Rev. B 28, 784 (1983)
20. G.J. Geyer, in Computing Science, and Statistics: Proceedings of the 23rd Symposium on the Interface, edited by E.K. Keramidas (Interface Foundation, Fairfax Station, 1991), p. 156
21. J.P. Neirotti, F. Calvo, D.L. Freeman, J.D. Doll, J. Chem. Phys. 112, 10340 (2000);
22. F. Calvo, J.P. Neirotti, D.L. Freeman, J.D. Doll, J. Chem. Phys. 112, 10350 (2000)
23. P. Poulain, F. Calvo, R. Antoine, M. Broyer, Ph. Dugourd, Phys. Rev. E 73, 056704 (2006)
24. D. Wu, D.A. Kofke, J. Chem. Phys. 122, 204104 (2005)
25. G. Adjanor, M. Athènes, J. Chem. Phys. 121, 234104 (2005)
26. D. Frenkel, B. Smit, Understanding molecular simulation, 2nd edn. (Academic Press, San Diego, 2003)
27. J.A. Siepmann, D. Frenkel, Molec. Phys. 75, 59 (1992)
28. G.N. Bochkov, Yu.E. Kuzovlev, J. Exp. Theor. Phys. 45, 125 (1978)
29. G.N. Bochkov, Yu.E. Kuzovlev, Physica A 106, 481 (1981)
30. G.E. Crooks, Phys. Rev. E 61, 2361 (2000)
31. J.P.K. Doye, D.J. Wales, Phys. Rev. Lett. 80, 1357 (1998);
32. J.P.K. Doye, D.J. Wales, M.A. Miller, J. Chem. Phys. 109, 8143 (1998)
33. J. Jortner, Z. Phys. D: At. Mol. Clusters 24, 247 (1992)
34. D.J. Wales, Molec. Phys. 78, 151 (1993)
35. F. Calvo, J.P.K. Doye, D.J. Wales, Chem. Phys. Lett. 366, 176 (2002)
36. J.P.K. Doye, D.J. Wales, J. Chem. Phys. 102, 9659 (1995)
37. F. Calvo, J.P.K. Doye, D.J. Wales, J. Chem. Phys. 115, 9627 (2001)
38. F.H. Stillinger, Phys. Rev. E 59, 48 (1999)
39. D.J. Wales, Energy Landscapes (Cambridge University Press, Cambridge, 2003)
40. F. Calvo, J. Chem. Phys. 123, 124106 (2005)
41. T.V. Bogdan, D.J. Wales, F. Calvo, J. Chem. Phys. 124, 044102 (2006)
42. C. Dellago, P.G. Bolhuis, P. Geissler, Adv. Chem. Phys. 123, 1 (2002)
43. M. Athènes, Phys. Rev. E 64, 046705 (2002)
44. F. Calvo, J.P.K. Doye, Phys. Rev. E 63, 010902 (2000)
45. Y. Sugita, A. Kitao, Y. Okamoto, J. Chem. Phys. 113, 6042 (2000)
46. Y. Sugita, Y. Okamoto, Chem. Phys. Lett. 329, 261 (2000)
47. R. Faller, Q. Yan, J.J. de Pablo, J. Chem. Phys. 116, 5419 (2002)