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Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange.

Authors :
Dreuw, Andreas
Weisman, Jennifer L.
Head-Gordon, Martin
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]

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