Lattice-switch Monte Carlo method: application to soft potentials.
The lattice-switch Monte Carlo method, recently introduced and applied in the context of hard spheres, is extended to particles interacting through a soft potential. The method utilizes a transformation that switches between configurations of two different crystalline structures, allowing the phase space of both structures to be explored in a single simulation and the difference between their free energies to be determined directly. We apply the method to determine the fcc-hcp crystalline phase behavior of the classical Lennard-Jones solid.
Jackson
A N
AN
Department of Physics and Astronomy, The University of Edinburgh, Edinburgh EH9 3JZ, Scotland, United Kingdom.
Bruce
A D
AD
Ackland
G J
GJ