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Spin-flip time dependent density functional theory applied to excited states with single, double, or mixed electron excitation character
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0003-2729-0290
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0002-9123-8174
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0002-1763-9383
2010 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 133, no 11, 114104- p.Article in journal (Refereed) Published
Abstract [en]

We analyze the ability of spin-flip time dependent density functional theory (TD-DFT) to uniformly describe excited states of single, double, and mixed excitation character in closed-shell molecular systems, using the polyene oligomers as a primary test case. The results of comparison between conventional and spin-flip TD-DFT and with correlated ab initio methods indicate that spin-flip TD-DFT provides a more consistent description of the ordering and relative positions of the excited states than conventional TD-DFT provided a suitable exchange-correlation functional is used in the calculations. It is found that spin-flip TD-DFT provides a physically appealing picture of excitation processes which involve one or two electrons, as it captures their most important features and facilitates a more uniform description of excited states with different character. This makes spin-flip TD-DFT a promising approach for general modeling of excited states and spectra of medium and large size molecules, which exhibit low-lying excited states with strong double excitation character.

Place, publisher, year, edition, pages
2010. Vol. 133, no 11, 114104- p.
Keyword [en]
ab initio calculations, density functional theory, electron correlations, exchange interactions (electron), excited states, polymers
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-27122DOI: 10.1063/1.3479401ISI: 000282047500008Scopus ID: 2-s2.0-77956969124OAI: oai:DiVA.org:kth-27122DiVA: diva2:375528
Note
QC 20101208Available from: 2010-12-08 Created: 2010-12-06 Last updated: 2017-12-11Bibliographically approved

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Vahtras, OlavÅgren, Hans

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