Ab Initio Molecular Dynamics 2024 pdf epub mobi 电子书

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发表于2024-09-18

Ab Initio Molecular Dynamics 2024 pdf epub mobi 电子书

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出版者:Cambridge University Press

作者:Dominik Marx

出品人:

页数:578

译者:

出版时间:2009-05-25

价格:USD 80.00

装帧:Hardcover

isbn号码:9780521898638

丛书系列:

图书标签: 第一性原理理论化学物理材料教材化学分子动力学电子结构

Ab Initio Molecular Dynamics 2024 pdf epub mobi 电子书图书描述

Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car-Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.

Ab Initio Molecular Dynamics 2024 pdf epub mobi 电子书

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