Scalable replica-exchange framework for Wang-Landau sampling

We investigate a generic, parallel replica-exchange framework for Monte Carlo simulations based on the Wang-Landau method. To demonstrate its advantages and general applicability for massively parallel simulations of complex systems, we apply it to lattice spin models, the self-assembly process in a...

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Bibliographic Details
Published in:Physical review. E, Statistical, nonlinear, and soft matter physics Statistical, nonlinear, and soft matter physics, 2014-08, Vol.90 (2), p.023302-023302, Article 023302
Main Authors: Vogel, Thomas, Li, Ying Wai, Wüst, Thomas, Landau, David P
Format: Article
Language:English
Subjects:
Adsorption
Algorithms
Computer Simulation
Hydrophobic and Hydrophilic Interactions
Lipids - chemistry
Monte Carlo Method
Proteins - chemistry
Solutions
Temperature
Water - chemistry
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Summary:We investigate a generic, parallel replica-exchange framework for Monte Carlo simulations based on the Wang-Landau method. To demonstrate its advantages and general applicability for massively parallel simulations of complex systems, we apply it to lattice spin models, the self-assembly process in amphiphilic solutions, and the adsorption of molecules on surfaces. While of general current interest, the latter phenomena are challenging to study computationally because of multiple structural transitions occurring over a broad temperature range. We show how the parallel framework facilitates simulations of such processes and, without any loss of accuracy or precision, gives a significant speedup and allows for the study of much larger systems and much wider temperature ranges than possible with single-walker methods.
ISSN:1539-3755
1550-2376
DOI:10.1103/physreve.90.023302