High-order correlation effects on dynamic hyperpolarizabilities and their geometric derivatives: A comparison with density functional results
Second harmonic generation hyperpolarizabilities and their geometric derivatives have been calculated for HF, HCl, CO, and LiF, using the coupled cluster hierarchies, CCS, CC2, CCSD, CC3, and large co...
Second harmonic generation hyperpolarizabilities and their geometric derivatives have been calculated for HF, HCl, CO, and LiF, using the coupled cluster hierarchies, CCS, CC2, CCSD, CC3, and large co...
Time-dependent barrier passage of a non-Ohmic damping system
We consider a particle passing over the saddle point of an inverse harmonic potential, which is described by a generalized Langevin equation with a non-Ohmic damping of power exponent . The time-depen...
We consider a particle passing over the saddle point of an inverse harmonic potential, which is described by a generalized Langevin equation with a non-Ohmic damping of power exponent . The time-depen...
Improved density of states Monte Carlo method based on recycling of rejected states
J. Chem. Phys. 124, 114102 (2006); doi:10.1063/1.2178319
Published 15 March 2006
You are not logged in to this journal. Log in
In this paper a new algorithm is presented that improves the efficiency of Wang and Landau algorithm or density of states (DOS) Monte Carlo simulations by employing rejected states. The algorithm is shown to have a performance superior to that of the original Wang-Landau [F. Wang and D. P. Landau, Phys. Rev. Lett. 86, 2050 (2001)] algorithm and the more recent configurational temperature DOS algorithm. The performance of the method is illustrated in the context of results for the Lennard-Jones fluid.
©2006 American Institute of Physics
| History: | Received 28 November 2005; accepted 26 January 2006; published 15 March 2006 |
| Permalink: |
http://link.aip.org/link/?JCPSA6/124/114102/1 |
| BUY THIS ARTICLE | (US$28) |
|
|
|
|
Connotea
CiteULike
del.icio.us
BibSonomy
REFERENCES (19)
For access to fully linked references, you need to log in.
For access to fully linked references, you need to Log in.
- D. Frenkel and B. Smit, Understanding Molecular Simulations—From Algorithms to Applications (Academic, New York, 1996).
- G. M. Torrie and J. P. Valleau,
Chem. Phys. Lett. 28, 578 (1974) . - B. Berg and T. Neuhaus,
Phys. Lett. B 267, 249 (1991) . - C. J. Geyer and E. A. Thompson,
J. Am. Stat. Assoc. 90, 909 (1995) . - F. Wang and D. P. Landau, Phys. Rev. Lett. 86, 2050 (2001).
- A. Ethan and J. J. de Pablo, J. Chem. Phys. 122, 124109 (2005).
- N. Rathore, Q. L. Yan, and J. J. de Pablo, J. Chem. Phys. 120, 5781 (2004).
- E. B. Kim, R. Faller, Q. Yan, N. L. Abbott, and J. J. de Pablo, J. Chem. Phys. 117, 7781 (2002).
- P. Dayal, S. Trebst, S. Wessel, D. Wurtz, M. Troyer, S. Sabhapandit, and S. N. Coppersmith, Phys. Rev. Lett. 92, 097201 (2004).
- Q. Yan and J. J. de Pablo, Phys. Rev. Lett. 90, 035701 (2003).
- N. Metropolis, A. Rosenbluth, M. Rosenbluth, A. Teller, and E. Teller, J. Chem. Phys. 21, 1087 (1953).
- D. Frenkel,
Proc. Natl. Acad. Sci. U.S.A. 101, 17571 (2004) . - A. A. Barker,
Aust. J. Phys. 18, 119 (1956) . - V. I. Manousiouthakis and M. W. Deem, J. Chem. Phys. 110, 2753 (1999).
- G. C. Boulougouris and D. Frenkel,
J. Chem. Theory Comput. 1, 389 (2005) . - 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."
- D. A. McQuarrie, Statistical Mechanics (Harper Collins, New York, 1976).
- B. D. Butler, G. Ayton, O. G. Jepps, and D. J. Evans, J. Chem. Phys. 109, 6519 (1998).
- D. J. Earl and W. W. Deem,
J. Phys. Chem. B 109, 6701 (2005) .
