title: Calculations of two-photon charge-transfer excitations using Coulomb-attenuated density-functional theory.
abstract: 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.
authors.affiliation: Laboratory of Theoretical Chemistry, The Royal Institute of Technology, SE-10691 Stockholm, Sweden.
authors.forename: Elias
authors.initials: E
authors.lastname: Rudberg
authors.forename: Paweł
authors.initials: P
authors.lastname: Sałek
authors.forename: Trygve
authors.initials: T
authors.lastname: Helgaker
authors.forename: Hans
authors.initials: H
authors.lastname: Agren