A Chemist's Guide to Density Functional Theory (Second Edition)
密度泛函理論的化學(xué)家指南（第二版）
Author: Wolfram Koch, Max C. Holthausen
原文地址：https://www.zhisci.com/pdfshow/17612
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.
熟悉傳統(tǒng)量子力學(xué)的化學(xué)家們將從這篇特別有啟發(fā)性的、透徹的、清晰的闡述密度泛函理論：它的基礎(chǔ)、概念、術(shù)語、實(shí)現(xiàn)以及在各種應(yīng)用中的表現(xiàn)，都會(huì)大受歡迎和受益。結(jié)構(gòu)、能量和分子性質(zhì)計(jì)算以及反應(yīng)機(jī)理研究的DFT用戶可以選擇最有效的方法。
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