Advanced Thermostats for Molecular Dynamics
Statistical Mechanics
2023-10-03 v3 Computational Physics
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.
Cite
@article{arxiv.2205.06608,
title = {Advanced Thermostats for Molecular Dynamics},
author = {Roumen Tsekov},
journal= {arXiv preprint arXiv:2205.06608},
year = {2023}
}