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2016 | OriginalPaper | Chapter

Replica-Exchange Wang—Landau Sampling: Pushing the Limits of Monte Carlo Simulations in Materials Sciences

Authors : Dilina Perera, Ying Wai Li, Markus Eisenbach, Thomas Vogel, David P. Landau

Published in: TMS 2015 144th Annual Meeting & Exhibition

Publisher: Springer International Publishing

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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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