Low-temperature structural transitions: circumventing the broken-ergodicity problem

Phys Rev Lett. 2007 Mar 9;98(10):105701. doi: 10.1103/PhysRevLett.98.105701. Epub 2007 Mar 8.

Abstract

We consider systems undergoing very-low-temperature solid-solid transitions, exhibiting the well-known "broken-ergodicity" problem that is often so severe that even the replica exchange method converges too slowly. We propose an improvement of the latter, which consists of coupling the lower-temperature random walks to analytically generated random walks corresponding to an auxiliary harmonic superposition system. Numerically accurate results are obtained for several Lennard-Jones clusters, which have so far been treated only by the harmonic superposition approximation.