Nuclear quantum effects in solids using a colored-noise thermostat
Statistical Mechanics
2009-09-15 v1 Materials Science
Computational Physics
Abstract
We present a method, based on a non-Markovian Langevin equation, to include quantum corrections to the classical dynamics of ions in a quasi-harmonic system. By properly fitting the correlation function of the noise, one can vary the fluctuations in positions and momenta as a function of the vibrational frequency, and fit them so as to reproduce the quantum-mechanical behavior, with minimal a priori knowledge of the details of the system. We discuss the application of the thermostat to diamond and to ice Ih. We find that results in agreement with path-integral molecular dynamics can be obtained using only a fraction of the computational effort.
Cite
@article{arxiv.0903.4551,
title = {Nuclear quantum effects in solids using a colored-noise thermostat},
author = {Michele Ceriotti and Giovanni Bussi and Michele Parrinello},
journal= {arXiv preprint arXiv:0903.4551},
year = {2009}
}
Comments
submitted for publication