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An additive long-range potential to correct for the charge-transfer failure of time-dependent density functional theory

Time-dependent density functional theory is one of the most widely used methods for the calculation of excited states of large molecules. However, it exhibits substantial problems with charge-transfer excited states when conventional exchange-correlation functionals are employed. Here, we introduce...

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Main Authors: Dreuw, Andreas (Author) , Plötner, Jürgen (Author) , Wormit, Michael (Author) , Head-Gordon, Martin (Author) , Dutoi, Anthony Dean (Author)
Format: Article (Journal)
Language:English
Published: 10. Mai 2010
In: Zeitschrift für physikalische Chemie
Year: 2010, Volume: 224, Issue: 3/4, Pages: 311-324
ISSN:2196-7156
DOI:10.1524/zpch.2010.6107
Online Access:Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1524/zpch.2010.6107
Verlag, lizenzpflichtig, Volltext: https://www.degruyterbrill.com/document/doi/10.1524/zpch.2010.6107/html
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Author Notes:Andreas Dreuw, Jürgen Plötner, Michael Wormit, Martin Head-Gordon, Anthony Dean Dutoi

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