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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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Bibliographic Details
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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Summary: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 an additive long-range potential that can, in principle, be directly employed with any existing local, GGA or hybrid-functional, without re-fitting of the original functionals. The additive potential shifts the excitation energies to higher values and corrects for the wrong asymptotic behavior of their potential energy surfaces with respect to charge-separating coordinates. First examples of its successful application are shown.
Item Description:Gesehen am 16.02.2023
Physical Description:Online Resource
ISSN:2196-7156
DOI:10.1524/zpch.2010.6107

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