Time-dependent density functional theory: Past, present, and future

Kieron Burke; Jan Werschnik; E. K.U. Gross

doi:10.1063/1.1904586

Time-dependent density functional theory: Past, present, and future

Kieron Burke, Jan Werschnik, E. K.U. Gross

Research output: Contribution to journal › Article › peer-review

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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.

Original language	English
Article number	062206
Journal	Journal of Chemical Physics
Volume	123
Issue number	6
DOIs	https://doi.org/10.1063/1.1904586
State	Published - 8 Aug 2005
Externally published	Yes

Bibliographical note

Funding Information:
The authors thank Maxime Dion, Vazgen Shekoyan, and Adam Wasserman for useful discussions. K.B. gratefully acknowledges support of the U.S. Department of Energy, under Grant No. DE-FG02-01ER45928. This work was supported, in part, by the Deutsche Forschungsgemeinschaft, the EXC!TiNG Research and Training Network of the European Union and the NANOQUANTA Network of Excellence. Some of this work was performed at the Centre for Research in Adaptive Nanosystems (CRANN) supported by Science Foundation Ireland (Award No. 5AA/G20041).

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Time-dependent density functional theory: Past, present, and future

Abstract

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