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Title: Replica-exchange Wang Landau sampling: pushing the limits of Monte Carlo simulations in materials sciences

We describe the study of thermodynamics of materials using replica-exchange Wang Landau (REWL) sampling, a generic framework for massively parallel implementations of the Wang Landau Monte Carlo method. To evaluate the performance and scalability of the method, we investigate the magnetic phase transition in body-centered cubic (bcc) iron using the classical Heisenberg model parameterized with first principles calculations. We demonstrate that our framework leads to a significant speedup without compromising the accuracy and precision and facilitates the study of much larger systems than is possible with its serial counterpart.
 [1] ;  [1] ;  [1] ;  [2] ;  [3]
  1. ORNL
  2. Los Alamos National Laboratory (LANL)
  3. University of Georgia, Athens
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Conference: 2015 TMS Annual Meeting & Exhibition, Orlando, FL, USA, 20150315, 20150319
Research Org:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Center for Defect Physics (CDP)
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Country of Publication:
United States