A Chemist's Guide to Density Functional Theory
A Chemist's Guide to Density Functional Theory
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DOI：
10.1002/3527600043
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发表时间：
2000-04
期刊：
影响因子：
--
通讯作者：
W. Koch;M. C. Holthausen
中科院分区：
文献类型：
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作者：
W. Koch;M. C. Holthausen
熟悉传统量子力学的化学家将为密度泛函理论的这种特别有启发性的、彻底的和清晰的书面阐述而鼓掌并从中受益良多：它的基础、概念、术语、实现和在不同应用中的表现。密度泛函理论用于结构、能量和分子性质计算以及反应机理研究的密度泛函理论的使用者被引导到最有效的方法的最佳选择。做得好！这本书很好地填补了计算化学家图书馆中的一个明显的漏洞，它提供了这个主题的广泛和实用的观点。[...它]理所当然地应该成为那些致力于使用DFT来解决化学问题的实践者关于这个主题的最喜欢的文本。J.F.斯坦顿，J.Am化学。SoC。作者的目标是指导化学家在易于理解的理论水平上完成DFT的基本理论和相关技术方面的工作。他们取得了令人钦佩的成功。P·C·H·米切尔，Apl.有机体。化学。作者为化学界做出了卓越的贡献。[...]正如标题所示，《化学家密度泛函理论指南》。对于许多使用DFT方法解决化学问题的化学家来说，它应该是一个宝贵的洞察力和知识来源。M.Kaupp，Angew。化学。
"Chemists familiar with conventional quantum mechanics will applaud and benefit greatly from this particularly instructive, thorough and clearly written exposition of density functional theory: its basis, concepts, terms, implementation, and performance in diverse applications. Users of DFT for structure, energy, and molecular property computations, as well as reaction mechanism studies, are guided to the optimum choices of the most effective methods. Well done!" Paul von RaguE Schleyer "A conspicuous hole in the computational chemist's library is nicely filled by this book, which provides a wide-ranging and pragmatic view of the subject.[...It] should justifiably become the favorite text on the subject for practioneers who aim to use DFT to solve chemical problems." J. F. Stanton, J. Am. Chem. Soc. "The authors' aim is to guide the chemist through basic theoretical and related technical aspects of DFT at an easy-to-understand theoretical level. They succeed admirably." P. C. H. Mitchell, Appl. Organomet. Chem. "The authors have done an excellent service to the chemical community. [...] A Chemist's Guide to Density Functional Theory is exactly what the title suggests. It should be an invaluable source of insight and knowledge for many chemists using DFT approaches to solve chemical problems." M. Kaupp, Angew. Chem.