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

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

2007-08-21

arxiv.org/abs/0708.2870v2

Physics

Condensed Matter

Materials Science

accepted for publication in Physical Review Letters

Scientific paper

10.1103/PhysRevLett.100.133004

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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