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.
@article{arxiv.0708.2870,
title = {Electrical response of molecular systems: the power of self-interaction corrected Kohn-Sham theory},
author = {T. Körzdörfer and M. Mundt and S. Kümmel},
journal= {arXiv preprint arXiv:0708.2870},
year = {2009}
}
Comments
accepted for publication in Physical Review Letters