Density functional theory of nonlinear triplet response properties with applications to phosphorescence
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
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.
molecular-orbital methods, correct asymptotic-behavior, correlated wave-functions, gaussian-basis sets, mean-field, exchange, state, atoms, formaldehyde, lifetime
IdentifiersURN: urn:nbn:se:kth:diva-13728DOI: 10.1063/1.1622926ISI: 000186492900005OAI: oai:DiVA.org:kth-13728DiVA: diva2:326848
QC 201006242010-06-242010-06-242011-12-15Bibliographically approved