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

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

Research output: Contribution to journalArticlepeer-review

742 Scopus citations


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 languageAmerican English
Article number062206
JournalJournal of Chemical Physics
Issue number6
StatePublished - 8 Aug 2005
Externally publishedYes

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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