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• W2247366927 startingPage "3643" @default.
• W2247366927 abstract "The correct description of charge transfer in ground and excited states is very important for molecular interactions, photochemistry, electrochemistry, and charge transport, but it is very challenging for Kohn-Sham (KS) density functional theory (DFT). KS-DFT exchange-correlation functionals without nonlocal exchange fail to describe both ground- and excited-state charge transfer properly. We have recently proposed a theory called multiconfiguration pair-density functional theory (MC-PDFT), which is based on a combination of multiconfiguration wave function theory with a new type of density functional called an on-top density functional. Here we have used MC-PDFT to study challenging ground- and excited-state charge-transfer processes by using on-top density functionals obtained by translating KS exchange-correlation functionals. For ground-state charge transfer, MC-PDFT performs better than either the PBE exchange-correlation functional or CASPT2 wave function theory. For excited-state charge transfer, MC-PDFT (unlike KS-DFT) shows qualitatively correct behavior at long-range with great improvement in predicted excitation energies." @default.
• W2247366927 created "2016-06-24" @default.
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• W2247366927 creator A5061717048 @default.
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• W2247366927 date "2015-07-23" @default.
• W2247366927 modified "2023-09-27" @default.
• W2247366927 title "Multiconfiguration Pair-Density Functional Theory Outperforms Kohn–Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer" @default.
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• W2247366927 doi "https://doi.org/10.1021/acs.jctc.5b00456" @default.
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• W2247366927 hasPublicationYear "2015" @default.
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