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

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 s...

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Veröffentlicht in:The Journal of chemical physics 2005-08, Vol.123 (6), p.062206-062206-9
Hauptverfasser: Burke, Kieron, Werschnik, Jan, Gross, E. K. U.
Format: Artikel
Sprache:eng
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Zusammenfassung: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1904586