April 3, 2018

Read e-book online Ab Initio Molecular Dynamics: Basic Theory and Advanced PDF

By Dominik Marx,Jürg Hutter

ISBN-10: 0521898633

ISBN-13: 9780521898638

ISBN-10: 1107663539

ISBN-13: 9781107663534

Ab initio molecular dynamics revolutionized the sector of reasonable desktop simulation of complicated molecular platforms and procedures, together with chemical reactions, through unifying molecular dynamics and digital constitution idea. This publication presents the 1st coherent presentation of this quickly turning out to be box, protecting an unlimited variety of equipment and their purposes, from simple idea to complex tools. This interesting 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 disadvantages of ordinary equipment. It additionally discusses the unique positive aspects of the generally used Car–Parrinello method, correcting a number of misconceptions at the moment present in study literature. The e-book includes pseudo-code and software structure for usual airplane wave digital constitution codes, permitting novices to the sector to appreciate popular software 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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