-
- Kieron Burke
- Rutgers University Department of Chemistry and Chemical Biology, , Piscataway, New Jersey 08854
-
- Jan Werschnik
- Freie Universität Berlin Institut für Theoretische Physik, , Arnimallee 14, 14195 Berlin, Germany
-
- E. K. U. Gross
- Freie Universität Berlin Institut für Theoretische Physik, , Arnimallee 14, 14195 Berlin, Germany
説明
<jats:p>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.</jats:p>
収録刊行物
-
- The Journal of Chemical Physics
-
The Journal of Chemical Physics 123 (6), 062206-, 2005-08-08
AIP Publishing