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含时密度泛函理论:过去、现在与未来。

Time-dependent density functional theory: past, present, and future.

作者信息

Burke Kieron, Werschnik Jan, Gross E K U

机构信息

Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854, USA.

出版信息

J Chem Phys. 2005 Aug 8;123(6):62206. doi: 10.1063/1.1904586.

Abstract

Time-dependent density functional theory (TDDFT) is presently enjoying enormous popularity in quantum chemistry, as a useful tool for extracting electronic excited state energies. This article discusses how TDDFT is much broader in scope, and yields predictions for many more properties. We discuss some of the challenges involved in making accurate predictions for these properties.

摘要

含时密度泛函理论(TDDFT)目前在量子化学领域广受欢迎,是一种用于提取电子激发态能量的有用工具。本文讨论了TDDFT的适用范围要广泛得多,并且能对更多性质做出预测。我们还讨论了对这些性质进行准确预测所涉及的一些挑战。

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