Excited state surfaces in density functional theory: a new twist on an old problem

Excited state surfaces in density functional theory and the problem of charge transfer are considered from an orbital overlap perspective. For common density functional approximations, the accuracy of the surface will not be uniform if the spatial overlap between the occupied and virtual orbitals in...

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Veröffentlicht in:	The Journal of chemical physics 2009-09, Vol.131 (9), p.091101-091101
Hauptverfasser:	Wiggins, Paul, Williams, J A Gareth, Tozer, David J
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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