Ab Initio Molecular Dynamics

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发表日期：

2024年

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Giulio Armando Ottonello

摘要

Although in some way promoted by Ehrenfest almost one century ago (Ehrenfest 1927), Ab Initio Molecular Dynamics (AIMD)Ab-Initio Molecular Dynamics (AIMD) developed massively only in the eighties of the last century, under the influx of a seminal work of Car and Parrinello (1985).