Ab initio mass tensor molecular dynamics

Details Ab initio mass tensor molecular dynamics Ab initio mass tensor molecular dynamics

2010-09-21

arxiv.org/abs/1009.4087v1

Physics

Computational Physics

19 pages, 5 figures

Scientific paper

Mass tensor molecular dynamics was first introduced by Bennett [J. Comput. Phys. 19, 267 (1975)] for efficient sampling of phase space through the use of generalized atomic masses. Here, we show how to apply this method to ab initio molecular dynamics simulations with minimal computational overhead. Test calculations on liquid water show a threefold reduction in computational effort without making the fixed geometry approximation. We also present a simple recipe for estimating the optimal atomic masses using only the first derivatives of the potential energy.

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