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Phys. Rev. E 74, 036702 (2006) [11 pages]

Free-energy calculations with multiple Gaussian modified ensembles

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T. Neuhaus1,* and J. S. Hager2,†
1NIC, Forschungszentrum Jülich, D-52425 Jülich, Germany
2Fachbereich Physik, Universität Duisburg-Essen, D-45117 Essen, Germany

Received 7 May 2006; published 12 September 2006

We present a Monte Carlo algorithm, which samples free energies of complex systems. Less probable configurations are populated with the help of a multitude of additional Gaussian weights and parallel tempering is used for efficient Monte Carlo moves within phase space. The algorithm is easily parallelized and can be applied to a wide class of problems. We discuss algorithmic performance for the case of low-temperature phase separation in two-dimensional and three-dimensional Ising models, where we determine the magnetic interface tension. Multiple Gaussian modified ensemble simulations, unlike multicanonical ensemble simulations do not require a priori knowledge of the free energy and are of similar efficiency as multicanonical ensemble and Wang-Landau simulations.

© 2006 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevE.74.036702
DOI:
10.1103/PhysRevE.74.036702
PACS:
02.70.−c, 05.50.+q

*Email address: t.neuhaus@fz-juelich.de

Email address: johannes@theo-phy.uni-essen.de