By Dominik Marx,Jürg Hutter

Ab initio molecular dynamics revolutionized the sector of sensible machine simulation of advanced molecular structures and methods, together with chemical reactions, by means of unifying molecular dynamics and digital constitution concept. This e-book offers the 1st coherent presentation of this swiftly growing to be box, protecting an unlimited diversity of tools and their purposes, from simple concept to complicated equipment. This attention-grabbing textual content for graduate scholars and researchers includes systematic derivations of assorted ab initio molecular dynamics suggestions to permit readers to appreciate and determine the benefits and downsides of conventional tools. It additionally discusses the distinctive positive aspects of the generally used Car–Parrinello process, correcting a variety of misconceptions presently present in learn literature. The ebook comprises pseudo-code and software structure for general airplane wave digital constitution codes, permitting newbies to the sphere to appreciate wide-spread software applications and permitting builders to enhance and upload new positive aspects of their code.

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