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arXiv · 1411.4212

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

Dilina Perera·Ying Wai Li·Markus Eisenbach·Thomas Vogel·David P. Landau
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Abstract

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 parametrized 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.

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Dilina Perera, Ying Wai Li, Markus Eisenbach, Thomas Vogel, David P. Landau. 2014-11-16. Replica-exchange Wang-Landau sampling: Pushing the limits of Monte Carlo simulations in materials sciences. https://arxiv.org/abs/1411.4212

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