화학공학소재연구정보센터
Chemical Physics Letters, Vol.461, No.4-6, 316-320, 2008
Improved slater approximation to SIC-OEP
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. (C) 2008 Elsevier B.V. All rights reserved.