Nuclear quantum effects in solids using a colored-noise thermostat

TL;DR

This paper introduces a non-Markovian Langevin thermostat that efficiently incorporates quantum effects into classical ion dynamics, accurately modeling solids like diamond and ice with reduced computational cost.

Contribution

It presents a novel colored-noise thermostat method that reproduces quantum behavior in solids without extensive path-integral simulations.

Findings

Accurately models quantum effects in diamond and ice.

Achieves results comparable to path-integral methods with less computational effort.

Provides a flexible approach to include quantum corrections in molecular dynamics.

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.