Calculations of static and dynamic polarizabilities of excited states by means of density functional theory
2004 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 121, no 16, 7595-7600 p.Article in journal (Refereed) Published
We present density functional theory and calculations for excited state second order, static or dynamic, properties. The excited state properties are identified from a double residue of a cubic response function. The performance of various functionals, including the generalized gradient approximation and fractional exact Hartree-Fock exchange, is compared to coupled cluster calculations. Applications on excited state polarizabilities of s-tetrazine and pyrimidine show a good agreement with ab initio correlated, coupled cluster, results.
Place, publisher, year, edition, pages
2004. Vol. 121, no 16, 7595-7600 p.
coupled-cluster method, potential-energy surfaces, cubic response functions, many-body methods, s-tetrazine, dipole-moments, geometric derivatives, perturbation-theory, absorption-spectra, electronic states
Atom and Molecular Physics and Optics
IdentifiersURN: urn:nbn:se:kth:diva-23799DOI: 10.1063/1.1794635ISI: 000224456500009ScopusID: 2-s2.0-8344253686OAI: oai:DiVA.org:kth-23799DiVA: diva2:342498
QC 20100525 QC 201109142010-08-102010-08-102011-09-14Bibliographically approved