Ab Initio Molecular Dynamics pdf epub mobi txt 電子書下載 2024

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Dominik Marx

Cambridge University Press

2009-05-25

578

USD 80.00

Hardcover

9780521898638

圖書標籤: 第一性原理理論化學物理材料教材化學分子動力學電子結構

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发表于2024-09-22

Ab Initio Molecular Dynamics epub 下載 mobi 下載 pdf 下載 txt 電子書下載 2024

Ab Initio Molecular Dynamics pdf epub mobi txt 電子書下載 2024

圖書描述

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 下載 mobi epub pdf txt 電子書