Free-energy calculations with multiple Gaussian modified ensembles.
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.
Neuhaus
T
T
NIC, Forschungszentrum Jülich, D-52425 Jülich, Germany. t.neuhaus@fz-juelich.de
Hager
J S
JS