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 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. 
Dilina Perera, Ying Wai Li, Markus Eisenbach, Thomas Vogel, David P.   Landau
cond-mat.mtrl-sci physics.comp-ph