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Title: 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 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.
 [1] ;  [2] ;  [3] ;  [1]
  1. University of Georgia, Athens, GA
  2. ORNL
  3. Swiss Federal Research Institute, Switzerland
Publication Date:
OSTI Identifier:
DOE Contract Number:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review E; Journal Volume: 90; Journal Issue: 2
Research Org:
Oak Ridge National Laboratory (ORNL); Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org:
SC USDOE - Office of Science (SC)
Country of Publication:
United States