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Calculations of two-photon charge-transfer excitations using Coulomb-attenuated density-functional theory
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0002-1763-9383
2005 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 123, no 18Article in journal (Refereed) Published
Abstract [en]

In this work, we show that an implementation of Coulomb-attenuated density-functional theory leads to considerably better prospects than hitherto for modeling two-photon absorption cross sections for charge-transfer species. This functional, which corrects for the effect of poor asymptotic dependence of commonly used functionals, essentially brings down the widely different results for larger charge-transfer species between Hartree-Fock and density-functional theory (DFT)-B3LYP into a closer range. The Coulomb-attenuated functional, which retains the best aspects of the Hartree-Fock and DFT-B3LYP methods, proves to be very promising for further modeling design of multiphoton materials with technical applications.

Place, publisher, year, edition, pages
2005. Vol. 123, no 18
Keyword [en]
exchange, polarizabilities, chromophores, absorption, molecules, schemes, systems
Identifiers
URN: urn:nbn:se:kth:diva-15171DOI: 10.1063/1.2104367ISI: 000233171300008Scopus ID: 2-s2.0-27644503552OAI: oai:DiVA.org:kth-15171DiVA: diva2:333212
Note
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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Ågren, Hans

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