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Quadratic response functions in the relativistic four-component Kohn-Sham approximation
Linkopings universitet, Sweden.ORCID iD: 0000-0002-1191-4954
2008 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 128, no 2, article id 024105Article in journal (Refereed) Published
Abstract [en]

A formulation and implementation of the quadratic response function in the adiabatic four-component Kohn-Sham approximation is presented. The noninteracting reference state is time-reversal symmetric and formed from Kramers pair spinors, and the energy density is gradient corrected. Example calculations are presented for the optical properties of disubstituted halobenzenes in their meta and ortho conformations. It is demonstrated that correlation and relativistic effects are not additive, and it is shown that relativity alone reduces the μ Β- -response signal by 62% and 75% for meta- and ortho-bromobenzene, respectively, and enhances the same response by 17% and 21% for meta- and ortho-iodobenzene, respectively. Of the employed functionals, CAM-B3LYP shows the best performance and gives hyperpolarizabilities Β distinctly different from B3LYP.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2008. Vol. 128, no 2, article id 024105
Keywords [en]
Benzene, Quadratic programming, Signal analysis, Energy density, Ortho iodobenzene, Quadratic response functions, Sham approximation, Relativity
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198769DOI: 10.1063/1.2816709ISI: 000252450100008PubMedID: 18205441Scopus ID: 2-s2.0-38349059152OAI: oai:DiVA.org:kth-198769DiVA, id: diva2:1059033
Note

QC 20170118

Available from: 2016-12-22 Created: 2016-12-21 Last updated: 2017-11-29Bibliographically approved

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