On performance measures for infinite swapping Monte Carlo methods

Journal of Chemical Physics

Volumn 142, Issue 2, 2015, Pages

  Doll, J D ^a   Dupuis, Paul ^a  

^a BROWN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

PHYSICAL CHEMISTRY;

ENSEMBLE TECHNIQUES; PARALLEL TEMPERING; PERFORMANCE MEASURE; SAMPLING METHOD;

MONTE CARLO METHODS;

EID: 84923884287     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4904890     Document Type: Article

References (37)

1. N. Plattner, J. D. Doll, P. Dupuis, H. Wang, Y. Liu, and J. E. Gubernatis, J. Chem. Phys. 135, 134111 (2011). 10.1063/1.3643325
2. P. Dupuis, Y. Liu, N. Plattner, and J. D. Doll, SIAM Multiscale Model. Simul. 10, 986-1022 (2012). 10.1137/110853145
3. J. D. Doll, N. Plattner, D. L. Freeman, Y. Liu, and P. Dupuis, J. Chem. Phys. 137, 204112 (2012). 10.1063/1.4765060
4. N. Plattner, J. D. Doll, and M. Meuwly, J. Chem. Theory Comput. 9, 4215 (2013). 10.1021/ct400355g
5. J. Liu and E. Vanden-Eijnden, J. Chem. Phys. 138, 084105 (2013). 10.1063/1.4790706
6. D. Frenkel and B. Smit, Understanding Molecular Simulation: From Algorithms to Applications (Academic, New York, 2002); Chap. 5.
7. Y. Iba, Int. J. Mod. Phys. C12, 623 (2001); e-print arXiv:cond-mat/0012323. 10.1142/S0129183101001912
8. N. Metropolis and S. Ulam, J. Am. Stat. Assoc. 247, 335 (1949). 10.1080/01621459.1949.10483310
9. N. Metropolis, A. W. Rosenbluth, M. N. Rosenbluth, A. H. Teller, and E. Teller, J. Chem Phys. 21, 1087 (1953). 10.1063/1.1699114
10. M. Kalos and P. A. Whitlock, Monte Carlo Methods (Wiley, New York, 1986).
11. J. P. Valleau and S. G. Whittington, Modem Theoretical Chemistry, edited by B. J. Berne (Plenum, New York, 1977).
12. Reference 6, Chap. 2.
13. F. H. Stillinger and T. A. Weber, Phys. Rev. A 30, 2408 (1983). 10.1103/PhysRevA.28.2408
14. C. H. Bennett, in Diffusion in Solids: Recent Developments, edited by J. J. Burton and A. S. Nowick (Academic, New York, 1975), Appendix A.
15. A. F. Voter, J. Chem Phys. 82 (4), 1890 (1985). 10.1063/1.448373
16. C. J. Geyer and E. A. Thompson, J. Am. Stat. Assoc. 90, 909 (1995). 10.1080/01621459.1995.10476590
17. D. J. Earl and M. W. Deem, Phys. Chem. Chem. Phys. 7 (23), 3910 (2005). 10.1039/b509983h
18. D. D. Frantz, D. L. Freeman, and J. D. Doll, J. Chem. Phys. 93, 2769 (1990). 10.1063/1.458863
19. K. Hukushima and K. Nemoto, J. Phys. Soc. Jpn. 65 (6), 1604 (1996). 10.1143/JPSJ.65.1604
20. M. P. Allen and D. J. Tildesley, Computer Simulations of Liquids (OxfordScience Publications, Oxford, 1987).
21. P. J. Rossky, J. D. Doll, and H. L. Friedman, J. Chem. Phys. 69, 4630 (1978). 10.1063/1.436415
22. W. Nadler and U. H. E. Hansmann, Phys. Rev. E 75, 026109 (2007). 10.1103/PhysRevE.75.026109
23. W. Nadler, J. H. Meinke, and U. H. E. Hansmann, Phys. Rev. E 78, 061905 (2008). 10.1103/PhysRevE.78.061905
24. H. G. Katzgraber, S. Trebst, D. A. Huse, and M. Troyer, J. Stat. Mech.: Theory Exp. 2006, P03018. 10.1088/1742-5468/2006/03/p03018
25. Reference 18, Sec. II.
26. J. O. Hirschfelder, C. F. Curtiss, and R. B. Bird, Molecular Theory of Gases and Liquids (Wiley, New York, 1954).
27. M. P. Nightingale, Quantum Monte Carlo Methods in Physics Chemistry NATO ASI Series, Series C Mathematical Physical Sciences Vol. X, edited by M. P. Nightingale and C. J. Umrigar (Kluwer, Dordrecht, 1999).
28. M. Eleftheriou, D. Kim, J. D. Doll, and D. L. Freeman, Chem. Phys. Lett. 276, 353 (1997). 10.1016/S0009-2614(97)00839-7
29. L. Rey-Bellet and K. Spiliopoulos, "Irrevesible Langevin samplers and variance reduction: A large deviations approach," e-print arXiv:1404.0105v3 (2014).
30. F. den Hollander, Large Deviations (American Mathematical Society, Providence, RI, 2000).
31. D. A. Mcquarrie and J. D. Simon, Physical Chemistry: A Molecular Approach (University Science Books, Sausalito CA, 1997), Chap. 30.7.
32. F. F. Abraham, Homogeneous Nucleation Theory: The Pretransition Theory of Vapor Condensation (Academic, New York, 1974), Chap. 9.
33. D. L. Freeman and J. D. Doll, Adv. Chem. Phys. 70, 139 (1987).
34. D. D. Frantz, J. Chem. Phys. 115, 6136 (2001). 10.1063/1.1397329
35. D. J. Wales, Energy Landscapes with Applications to Clusters, Biomolecules and Glasses (Cambridge University Press, New York, 2003).
36. D. Ceperley, Rev. Mod. Phys. 67, 279 (1995). 10.1103/RevModPhys.67.279
37. See, for example, Ref. 10, Sec. 3.4.4.