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Abstract: Mass tensor molecular dynamics was first introduced by Bennett J. Comput.Phys. 19, 267 1975 for efficient sampling of phase space through the use ofgeneralized atomic masses. Here, we show how to apply this method to ab initiomolecular dynamics simulations with minimal computational overhead. Testcalculations on liquid water show a threefold reduction in computational effortwithout making the fixed geometry approximation. We also present a simplerecipe for estimating the optimal atomic masses using only the firstderivatives of the potential energy.



Autor: Eiji Tsuchida

Fuente: https://arxiv.org/







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