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 life like laptop simulation of advanced molecular platforms and methods, together with chemical reactions, through unifying molecular dynamics and digital constitution conception. This booklet presents the 1st coherent presentation of this quickly becoming box, masking an unlimited diversity of tools and their functions, from simple thought to complicated equipment. This attention-grabbing textual content for graduate scholars and researchers comprises systematic derivations of assorted ab initio molecular dynamics strategies to let readers to appreciate and investigate the advantages and downsides of widely used equipment. It additionally discusses the specified gains of the generally used Car–Parrinello technique, correcting a number of misconceptions presently present in study literature. The ebook includes pseudo-code and application structure for regular aircraft wave digital constitution codes, permitting novices to the sector to appreciate commonplace application applications and allowing builders to enhance and upload new beneficial properties 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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