An adaptive mass algorithm for Car-Parrinello and Ehrenfest ab initio molecular dynamics
Abstract
Ehrenfest and Car-Parrinello molecular dynamics are computational alternatives to approximate Born-Oppenheimer molecular dynamics without solving the electron eigenvalue problem at each time-step. A non-trivial issue is to choose the artificial electron mass parameter appearing in the Car-Parrinello method to achieve both good accuracy and high computational efficiency. In this paper, we propose an algorithm, motivated by the Landau-Zener probability, to systematically choose an artificial mass dynamically, which makes the Car-Parrinello and Ehrenfest molecular dynamics methods dependent only on the problem data. Numerical experiments for simple model problems show that the time-dependent adaptive artificial mass parameter improves the efficiency of the Car-Parrinello and Ehrenfest molecular dynamics.
Keywords
Cite
@article{arxiv.1409.4992,
title = {An adaptive mass algorithm for Car-Parrinello and Ehrenfest ab initio molecular dynamics},
author = {Ashraful Kadir and Mattias Sandberg and Anders Szepessy},
journal= {arXiv preprint arXiv:1409.4992},
year = {2014}
}