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J Chem Phys. 2005 Nov 8;123(18):184108.

Calculations of two-photon charge-transfer excitations using Coulomb-attenuated density-functional theory.

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  • 1Laboratory of Theoretical Chemistry, The Royal Institute of Technology, SE-10691 Stockholm, Sweden.


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.

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