含时密度泛函理论
工具箱
密度泛函理论
激发态
纳米技术
化学
计算机科学
物理
材料科学
计算化学
量子力学
程序设计语言
出处
期刊:Journal of Molecular Structure-theochem
[Elsevier]
日期:2009-11-01
卷期号:914 (1-3): 3-18
被引量:550
标识
DOI:10.1016/j.theochem.2009.08.018
摘要
Time-dependent density-functional theory (TDDFT) has become a well-established part of the modern theoretical chemist’s toolbox for treating electronic excited states. Yet, though applications of TDDFT abound in quantum chemistry, review articles specifically focusing on TDDFT for chemical applications are relatively rare. This article helps to fill the void by first giving a historical review of TDDFT, with emphasis on molecular excitations and aspects of TDDFT which are important for quantum chemical applications, followed by a discussion of some modern evolutions with emphasis on the articles in this volume, and ending with a few thoughts about the future of TDDFT.
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