Ab Initio Molecular Dynamics pdf epub mobi txt 电子书下载 2024

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Dominik Marx

Cambridge University Press

2009-05-25

578

USD 80.00

Hardcover

9780521898638

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

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发表于2024-11-11

Ab Initio Molecular Dynamics epub 下载 mobi 下载 pdf 下载 txt 电子书下载 2024

Ab Initio Molecular Dynamics pdf epub mobi txt 电子书下载 2024

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 下载 mobi epub pdf txt 电子书