Improved Slater approximation to SIC-OEP

Details Improved Slater approximation to SIC-OEP Improved Slater approximation to SIC-OEP

2008-04-04

arxiv.org/abs/0804.0681v2

Chem. Phys. Lett. 461 (2008) 316

Physics

Condensed Matter

Other Condensed Matter

3 figures

Scientific paper

10.1016/j.cplett.2008.07.002

We propose a simplification of the Optimized Effective Potential (OEP) applied to the Self Interaction Correction (SIC) scheme of Density Functional Theory (DFT). The new scheme fulfills several key formal properties and turns out to be both simple and accurate. We show examples of applications on model molecules in terms of observables known to be especially sensitive to details of the SIC-OEP approach.

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