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Density functional theory of nonlinear triplet response properties with applications to phosphorescence
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0003-2729-0290
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0002-9123-8174
KTH, Superseded Departments, Biotechnology.
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2003 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 119, no 21, 11024-11034 p.Article in journal (Refereed) Published
Abstract [en]

We present density functional response theory generalized to triplet excitations. A method based on an exponential parametrization of the spin-dependent density operator is derived for the evaluation of linear and quadratic response functions for spin-dependent perturbations. The developed methodology is applicable to commonly available functionals, also hybrid functionals including exchange-correlation functionals at the general gradient-approximation level and fractional exact Hartree-Fock exchange. Illustrative calculations are presented for singlet-triplet transition moments and phosphorescence lifetimes, providing numerical data on these quantities for the first time using time-dependent density functional theory.

Place, publisher, year, edition, pages
2003. Vol. 119, no 21, 11024-11034 p.
Keyword [en]
molecular-orbital methods, correct asymptotic-behavior, correlated wave-functions, gaussian-basis sets, mean-field, exchange, state, atoms, formaldehyde, lifetime
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-13728DOI: 10.1063/1.1622926ISI: 000186492900005OAI: oai:DiVA.org:kth-13728DiVA: diva2:326848
Note
QC 20100624Available from: 2010-06-24 Created: 2010-06-24 Last updated: 2017-12-12Bibliographically approved
In thesis
1. Density Functional Theory for EPR and NMR Spin Hamiltonian Parameters
Open this publication in new window or tab >>Density Functional Theory for EPR and NMR Spin Hamiltonian Parameters
2004 (English)Doctoral thesis, comprehensive summary (Other scientific)
Place, publisher, year, edition, pages
Stockholm: KTH, 2004. v, 51 p.
Keyword
DFT, EPR, NMR, response theory
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-3760 (URN)91-7283-748-9 (ISBN)
Public defence
2004-05-27, 00:00
Note
QC 20100622Available from: 2004-05-26 Created: 2004-05-26 Last updated: 2011-09-16Bibliographically approved

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Vahtras, OlavÅgren, Hans

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