Download e-book for kindle: Ab Initio Molecular Dynamics: Basic Theory and Advanced by Dominik Marx,Jürg Hutter

By Dominik Marx,Jürg Hutter

Ab initio molecular dynamics revolutionized the sector of life like machine simulation of complicated molecular platforms and tactics, together with chemical reactions, by means of unifying molecular dynamics and digital constitution thought. This publication offers the 1st coherent presentation of this speedily starting to be 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 includes systematic derivations of varied ab initio molecular dynamics recommendations to let readers to appreciate and determine the benefits and disadvantages of well-known equipment. It additionally discusses the precise positive factors of the generally used Car–Parrinello method, correcting a number of misconceptions at present present in study literature. The publication comprises pseudo-code and software format for general aircraft wave digital constitution codes, permitting beginners to the sphere to appreciate wide-spread application applications 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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