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

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 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.

Authors:
 [1];  [1];  [1];  [2];  [3]
  1. ORNL
  2. Los Alamos National Laboratory (LANL)
  3. University of Georgia, Athens
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Center for Defect Physics (CDP)
Sponsoring Org.:
USDOE
OSTI Identifier:
1185713
DOE Contract Number:  
AC05-00OR22725
Resource Type:
Conference
Resource Relation:
Conference: 2015 TMS Annual Meeting & Exhibition, Orlando, FL, USA, 20150315, 20150319
Country of Publication:
United States
Language:
English

Citation Formats

Perera, Meewanage Dilina N, Li, Ying Wai, Eisenbach, Markus, Vogel, Thomas, and Landau, David P. Replica-exchange Wang Landau sampling: pushing the limits of Monte Carlo simulations in materials sciences. United States: N. p., 2015. Web.
Perera, Meewanage Dilina N, Li, Ying Wai, Eisenbach, Markus, Vogel, Thomas, & Landau, David P. Replica-exchange Wang Landau sampling: pushing the limits of Monte Carlo simulations in materials sciences. United States.
Perera, Meewanage Dilina N, Li, Ying Wai, Eisenbach, Markus, Vogel, Thomas, and Landau, David P. Thu . "Replica-exchange Wang Landau sampling: pushing the limits of Monte Carlo simulations in materials sciences". United States. doi:. https://www.osti.gov/servlets/purl/1185713.
@article{osti_1185713,
title = {Replica-exchange Wang Landau sampling: pushing the limits of Monte Carlo simulations in materials sciences},
author = {Perera, Meewanage Dilina N and Li, Ying Wai and Eisenbach, Markus and Vogel, Thomas and Landau, David P},
abstractNote = {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.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jan 01 00:00:00 EST 2015},
month = {Thu Jan 01 00:00:00 EST 2015}
}

Conference:
Other availability
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