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Improving the efficiency of extended ensemble simulations: The accelerated weight histogram method
KTH, School of Engineering Sciences (SCI), Theoretical Physics.ORCID iD: 0000-0002-9881-7857
2012 (English)In: Physical Review E. Statistical, Nonlinear, and Soft Matter Physics, ISSN 1539-3755, E-ISSN 1550-2376, Vol. 85, no 5, 056708- p.Article in journal (Refereed) Published
Abstract [en]

We propose a method for efficient simulations in extended ensembles, useful, e. g., for the study of problems with complex energy landscapes and for free energy calculations. The main difficulty in such simulations is the estimation of the a priori unknown weight parameters needed to produce flat histograms. The method combines several complementary techniques, namely, a Gibbs sampler for the parameter moves, a reweighting procedure to optimize data use, and a Bayesian update allowing for systematic refinement of the free energy estimate. In a certain limit the scheme reduces to the 1/t algorithm of B. E. Belardinelli and V. D. Pereyra [Phys. Rev. E 75, 046701 (2007)]. The performance of the method is studied on the two-dimensional Ising model, where comparison with the exact free energy is possible, and on an Ising spin glass.

Place, publisher, year, edition, pages
2012. Vol. 85, no 5, 056708- p.
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-98003DOI: 10.1103/PhysRevE.85.056708ISI: 000304482900006Scopus ID: 2-s2.0-84861949233OAI: oai:DiVA.org:kth-98003DiVA: diva2:535015
Funder
Swedish Research Council, 621-2007-5138
Note
QC 20120619Available from: 2012-06-19 Created: 2012-06-18 Last updated: 2017-12-07Bibliographically approved

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Lidmar, Jack

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