Publication record
Calculations of two-photon charge-transfer excitations using
Coulomb-attenuated density-functional theory
| Title | Calculations of two-photon charge-transfer excitations using
Coulomb-attenuated density-functional theory |
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| Authors | E. Rudberg, P. Sałek, T. Helgaker and H. Ågren |
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| Citation | J. Chem. Phys. 123, 184108 (2005) |
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| Doi: | |
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| Year | 2005 |
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| Field | Molecular electronics and photonics |
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| Section | Multi-photon absorption |
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| Sub-section | General Multi-photon absorption |
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| Keywords | CAM-B3LYP, TPA |
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| 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 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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