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Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange.
- Source :
-
Journal of Chemical Physics . 8/8/2003, Vol. 119 Issue 6, p2943. 4p. 1 Diagram, 3 Graphs. - Publication Year :
- 2003
-
Abstract
- The electrostatic attraction between the separated charges in long-range excited charge-transfer states originates from the non-local Hartree-Fock exchange potential and is, thus, a non-local property. Present-day time-dependent density functional theory employing local exchange-correlation functionals does not capture this effect and therefore fails to describe charge-transfer excited states correctly. A hybrid method that is qualitatively correct is described. [ABSTRACT FROM AUTHOR]
- Subjects :
- *DENSITY functionals
*EXCITED state chemistry
*FUNCTIONAL analysis
*FUNCTIONALS
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 119
- Issue :
- 6
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 10351774
- Full Text :
- https://doi.org/10.1063/1.1590951