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Improved Slater approximation to SIC-OEP

J. Messud, P.M. Dinh, P.-G. Reinhard, and E. Suraud

par Mai Seve-Dinh - 1er juillet 2008

We propose a simplification of the Optimized Effective Potential (OEP) method applied to the Self Interaction Correction (SIC) on the Local Density Approximation (LDA) in Density Functional Theory (DFT). The new scheme fulfills crucial formal key properties. It turns out to be simple and accurate. We apply the new method to a schematic model for a dimer molecule and to the C atom. We discuss observables which are especially sensitive to details of the SIC.