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Calculations of static and dynamic polarizabilities of excited states by means of density functional theory
KTH, Superseded Departments, Biotechnology.
KTH, Superseded Departments, Biotechnology.
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0002-1763-9383
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
Abstract [en]

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.
Keyword [en]
coupled-cluster method, potential-energy surfaces, cubic response functions, many-body methods, s-tetrazine, dipole-moments, geometric derivatives, perturbation-theory, absorption-spectra, electronic states
National Category
Atom and Molecular Physics and Optics
Identifiers
URN: urn:nbn:se:kth:diva-23799DOI: 10.1063/1.1794635ISI: 000224456500009Scopus ID: 2-s2.0-8344253686OAI: oai:DiVA.org:kth-23799DiVA: diva2:342498
Note
QC 20100525 QC 20110914Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2011-09-14Bibliographically approved

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Ågren, Hans

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