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arXiv · 0708.2870

Electrical response of molecular systems: the power of self-interaction corrected Kohn-Sham theory

T. Körzdörfer·M. Mundt·S. Kümmel
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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 implemented rigorously within Kohn-Sham theory via the Optimized Effective Potential (OEP) yields polarizabilities close to the ones from highly accurate wavefunction-based calculations and exceeding the quality of exact-exchange-OEP. The orbital structure obtained with the OEP-SIC functional and approximations to it are discussed.

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T. Körzdörfer, M. Mundt, S. Kümmel. 2008-03-10. Electrical response of molecular systems: the power of self-interaction corrected Kohn-Sham theory. https://doi.org/10.1103/physrevlett.100.133004

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