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General excitations in time-dependent density functional theory
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).ORCID iD: 0000-0002-9123-8174
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
2007 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 126, no 11, 114101-11 p.Article in journal (Refereed) Published
Abstract [en]

A general framework within time-dependent density functional theory is presented for the calculation of excitations to states of arbitrary multiplicity in molecular systems with a non-singlet ground state. The proposed approach combines generalized orbital excitation operators designed to generate excited states which have well-defined multiplicities and the noncollinear formulation of density functional theory and it can be straightforwardly implemented in currently existing density functional programs.

Place, publisher, year, edition, pages
2007. Vol. 126, no 11, 114101-11 p.
Keyword [en]
spin-flip approach, bond-breaking, electron propagator, response functions, size-consistent, model, diradicals, singlet
URN: urn:nbn:se:kth:diva-16474DOI: 10.1063/1.2566733ISI: 000245120400003ScopusID: 2-s2.0-34047172665OAI: diva2:334516
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2011-07-13Bibliographically approved

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Vahtras, OlavRinkevicius, Zilvinas
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