Advanced Thermostats for Molecular Dynamics

TL;DR

This paper introduces advanced thermostats for molecular dynamics based on Langevin dynamics, accurately modeling subsystem-bath interactions, relativistic effects, and nonlinear friction for fast particles at high temperatures.

Contribution

It presents a novel thermostat model incorporating bath anisotropy, nonuniformity, relativistic dynamics, and nonlinear friction effects in molecular simulations.

Findings

Accurately models subsystem-bath interactions with a friction tensor.

Incorporates relativistic effects in thermostat dynamics.

Handles nonlinear friction for high-momentum particles.

Abstract

Advanced thermostats for molecular dynamics are proposed on the base of the rigorous Langevin dynamics. Because the latter accounts for the subsystem-bath interactions in details, the bath anisotropy and nonuniformity are described via the relevant friction tensor. The developed model reflects properly the relativistic dynamics of the subsystem evolution as well as the nonlinear friction, which can occur for fast particles with large momenta at elevated temperature.