Improved density of states Monte Carlo method based on recycling of rejected states

Journal of Chemical Physics

Volumn 124, Issue 11, 2006, Pages

  Chopra, Manan ^a   De Pablo, J J ^a  

^a University of Wisconsin Madison   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY OF STATES; LENNARD-JONES FLUID;

ALGORITHMS; MONTE CARLO METHODS;

DENSITY MEASUREMENT (SPECIFIC GRAVITY);

EID: 34547555141     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2178319     Document Type: Article

References (19)

1. D. Frenkel and B. Smit, Understanding Molecular Simulations - From Algorithms to Applications (Academic, New York, 1996).
2. G. M. Torrie and J. P. Valleau, Chem. Phys. Lett. 28, 578 (1974).
3. B. Berg and T. Neuhaus, Phys. Lett. B 267, 249 (1991).
4. C. J. Geyer and E. A. Thompson, J. Am. Stat. Assoc. 90, 909 (1995).
5. F. Wang and D. P. Landau, Phys. Rev. Lett. 86, 2050 (2001).
6. A. Ethan and J. J. de Pablo, J. Chem. Phys. 122, 124109 (2005).
7. N. Rathore, Q. L. Yan, and J. J. de Pablo, J. Chem. Phys. 120, 5781 (2004).
8. E. B. Kim, R. Faller, Q. Yan, N. L. Abbott, and J. J. de Pablo, J. Chem. Phys. 117, 7781 (2002).
9. P. Dayal, S. Trebst, S. Wessel, D. Wurtz, M. Troyer, S. Sabhapandit, and S. N. Coppersmith, Phys. Rev. Lett. 92, 097201 (2004).
10. Q. Yan and J. J. de Pablo, Phys. Rev. Lett. 90, 035701 (2003).
11. N. Metropolis, A. Rosenbluth, M. Rosenbluth, A. Teller, and E. Teller, J. Chem. Phys. 21, 1087 (1953).
12. D. Frenkel, Proc. Natl. Acad. Sci. U.S.A. 101, 17571 (2004).
13. A. A. Barker, Aust. J. Phys. 18, 119 (1956).
14. V. I. Manousiouthakis and M. W. Deem, J. Chem. Phys. 110, 2753 (1999).
15. G. C. Boulougouris and D. Frenkel, J. Chem. Theory Comput. 1, 389 (2005).
16. The "H" in WLDOSH and CTDOSH is inspired by a talk given by Professor Daan Frenkel at the CSCM meeting, 2005 (Erice, Italy) on the subject of recycling of rejected states, which he titled "Heretical Sampling."
17. D. A. McQuarrie, Statistical Mechanics (Harper Collins, New York, 1976).
18. B. D. Butler, G. Ayton, O. G. Jepps, and D. J. Evans, J. Chem. Phys. 109, 6519 (1998).
19. D. J. Earl and W. W. Deem, J. Phys. Chem. B 109, 6701 (2005).