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| Verfasst von: | Dreuw, Andreas [VerfasserIn]  |
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| | Plötner, Jürgen [VerfasserIn] |
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| | Wormit, Michael [VerfasserIn] |
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| | Head-Gordon, Martin [VerfasserIn] |
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| | Dutoi, Anthony Dean [VerfasserIn] |
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| Titel: | An additive long-range potential to correct for the charge-transfer failure of time-dependent density functional theory |
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| Verf.angabe: | Andreas Dreuw, Jürgen Plötner, Michael Wormit, Martin Head-Gordon, Anthony Dean Dutoi |
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| E-Jahr: | 2010 |
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| Jahr: | 10. Mai 2010 |
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| Umfang: | 14 S. |
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| Fussnoten: | Gesehen am 16.02.2023 |
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| Titel Quelle: | Enthalten in: Zeitschrift für physikalische Chemie |
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| Ort Quelle: | Berlin : De Gruyter, 1954 |
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| Jahr Quelle: | 2010 |
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| Band/Heft Quelle: | 224(2010), 3/4, Seite 311-324 |
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| ISSN Quelle: | 2196-7156 |
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| Abstract: | 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. |
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| DOI: | doi:10.1524/zpch.2010.6107 |
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| URL: | Bitte beachten Sie: Dies ist ein Bibliographieeintrag. Ein Volltextzugriff für Mitglieder der Universität besteht hier nur, falls für die entsprechende Zeitschrift/den entsprechenden Sammelband ein Abonnement besteht oder es sich um einen OpenAccess-Titel handelt.
Volltext: https://doi.org/10.1524/zpch.2010.6107 |
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| | Volltext: https://www.degruyter.com/document/doi/10.1524/zpch.2010.6107/html |
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| | DOI: https://doi.org/10.1524/zpch.2010.6107 |
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| Datenträger: | Online-Ressource |
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| Sprache: | eng |
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| Sach-SW: | Charge Transfer |
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| | Excited States |
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| | Hartree-Fock Exchange |
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| | Long-range Corrected Potential |
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| | Time Dependent Density Functional Theory |
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| K10plus-PPN: | 183653292X |
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| Verknüpfungen: | → Zeitschrift |
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¬An¬ additive long-range potential to correct for the charge-transfer failure of time-dependent density functional theory / Dreuw, Andreas [VerfasserIn]; 10. Mai 2010 (Online-Ressource)
