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.
- Los Alamos National Laboratory (LANL)
- University of Georgia, Athens
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- Resource Relation:
- 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
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