Electrical response of molecular systems: the power of self-interaction corrected kohn-sham theory.
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.
Körzdörfer
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Physics Institute, University of Bayreuth, D-95440 Bayreuth, Germany.
Mundt
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Kümmel
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