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• W2068831925 abstract "The accurate prediction of electronic response properties of extended molecular systems has been a challenge for conventional, explicit density functionals. We demonstrate that a self-interaction correction (SIC) implemented rigorously within Kohn-Sham theory via the optimized effective potential (OEP) yields polarizabilities close to the ones from highly accurate wave-function-based calculations and exceeding the quality of exact-change OEP. The orbital structure obtained with the OEP-SIC functional and approximations to it are discussed." @default.
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• W2068831925 date "2008-04-03" @default.
• W2068831925 modified "2023-09-27" @default.
• W2068831925 title "Electrical Response of Molecular Systems: The Power of Self-Interaction Corrected Kohn-Sham Theory" @default.
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• W2068831925 doi "https://doi.org/10.1103/physrevlett.100.133004" @default.
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• W2068831925 hasPublicationYear "2008" @default.
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