title: Scalable replica-exchange framework for Wang-Landau sampling.
abstract: 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.
authors.affiliation: Center for Simulational Physics, The University of Georgia, Athens, Georgia 30602, USA.
authors.forename: Thomas
authors.initials: T
authors.lastname: Vogel
authors.affiliation: National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA.
authors.forename: Ying Wai
authors.initials: YW
authors.lastname: Li
authors.affiliation: Scientific IT Services, ETH Zürich IT Services, 8092 Zürich, Switzerland.
authors.forename: Thomas
authors.initials: T
authors.lastname: Wüst
authors.affiliation: Center for Simulational Physics, The University of Georgia, Athens, Georgia 30602, USA.
authors.forename: David P
authors.initials: DP
authors.lastname: Landau
mesh_terms: D000327:Adsorption; D000465:Algorithms; D003198:Computer Simulation; D057927:Hydrophobic and Hydrophilic Interactions; D008055:Lipids / Q000737:chemistry; D009010:Monte Carlo Method; D011506:Proteins / Q000737:chemistry; D012996:Solutions; D013696:Temperature; D014867:Water / Q000737:chemistry
chemical_list: D008055:Lipids; D011506:Proteins; D012996:Solutions; D014867:Water