Stabilization of Ab Initio Molecular Dynamics Simulations at Large Time Steps
Computational Physics
2017-08-23 v1 Materials Science
Abstract
The Verlet method is still widely used to integrate the equations of motion in ab initio molecular dynamics simulations. We show that the stability limit of the Verlet method may be significantly increased by setting an upper limit on the kinetic energy of each atom with only a small loss in accuracy. The validity of this approach is demonstrated for molten lithium fluoride.
Cite
@article{arxiv.1409.6849,
title = {Stabilization of Ab Initio Molecular Dynamics Simulations at Large Time Steps},
author = {Eiji Tsuchida},
journal= {arXiv preprint arXiv:1409.6849},
year = {2017}
}
Comments
9 pages, 3 figures