Calculations of two-photon charge-transfer excitations using Coulomb-attenuated density-functional theory
2005 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 123, no 18Article in journal (Refereed) Published
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
exchange, polarizabilities, chromophores, absorption, molecules, schemes, systems
IdentifiersURN: urn:nbn:se:kth:diva-15171DOI: 10.1063/1.2104367ISI: 000233171300008ScopusID: 2-s2.0-27644503552OAI: oai:DiVA.org:kth-15171DiVA: diva2:333212
QC 201005252010-08-052010-08-05Bibliographically approved