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New fitting scheme to obtain effective potential from Car-Parrinello molecular-dynamics simulations: Application to silica

EPL, no. 1 (2008): 17001

Cited by: 82|Views5

Abstract

A fitting scheme is proposed to obtain effective potentials from Car-Parrinello molecular-dynamics (CPMD) simulations. It is used to parameterize a new pair potential for silica. MD simulations with this new potential are done to determine structural and dynamic properties and to compare these properties to those obtained from CPMD and a ...More

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