Download PDF by Dominik Marx,Jürg Hutter: Ab Initio Molecular Dynamics: Basic Theory and Advanced

By Dominik Marx,Jürg Hutter

Ab initio molecular dynamics revolutionized the sector of sensible desktop simulation of advanced molecular structures and approaches, together with chemical reactions, via unifying molecular dynamics and digital constitution idea. This booklet offers the 1st coherent presentation of this quickly becoming box, overlaying an unlimited variety of tools and their purposes, from easy thought to complicated equipment. This interesting textual content for graduate scholars and researchers includes systematic derivations of varied ab initio molecular dynamics recommendations to allow readers to appreciate and verify the benefits and downsides of widespread equipment. It additionally discusses the specified beneficial properties of the generally used Car–Parrinello technique, correcting quite a few misconceptions at present present in study literature. The booklet comprises pseudo-code and software format for commonplace aircraft wave digital constitution codes, permitting newbies to the sphere to appreciate standard application programs and permitting builders to enhance and upload new positive aspects of their code.

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Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods by Dominik Marx,Jürg Hutter

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