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Calculations of two-photon absorption cross sections by means of density-functional theory
KTH, Superseded Departments, Biotechnology.
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0002-9123-8174
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0003-0007-0394
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2003 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 374, no 06-maj, 446-452 p.Article in journal (Refereed) Published
Abstract [en]

We present density-functional theory and calculations for two-photon absorption spectra of molecules. The two-photon absorption cross sections are defined in terms of the single residues of the quadratic response function, which was recently derived for density-functional theory using the time-dependent variation principle and the quasi-energy ansatz. The cross-section dependence on different functionals, including the general gradient approximation and hybrid theory, is examined for a set of small molecules. The results of hybrid density-functional theory compare favorably with those from singles-and-doubles coupled-cluster response calculations.

Place, publisher, year, edition, pages
2003. Vol. 374, no 06-maj, 446-452 p.
Keyword [en]
integration, molecules, exchange, systems, state
Identifiers
URN: urn:nbn:se:kth:diva-22642DOI: 10.1016/S0009-2614(03)00681-XISI: 000183945900005OAI: oai:DiVA.org:kth-22642DiVA: diva2:341340
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QC 20100525

Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2017-12-12Bibliographically approved

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Vahtras, OlavLuo, YiÅgren, Hans

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