A Chemist’s Guide to Density Functional Theory (Second Edition)
密度泛函理论的化学家指南（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.
熟悉传统量子力学的化学家们将从这篇特别有启发性的、透彻的、清晰的阐述密度泛函理论：它的基础、概念、术语、实现以及在各种应用中的表现，都会大受欢迎和受益。结构、能量和分子性质计算以及反应机理研究的DFT用户可以选择最有效的方法。
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