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arXiv · 0908.0832

Time-dependent Generalized SIC-OEP formalism and Generalized SIC-Slater approximation

J. Messud·P. M. Dinh·P. -G. Reinhard·E. Suraud
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Abstract

We propose a simplification of the full "2 sets" Time dependent Self Interaction Correction (TD-SIC) method, applying the Optimized Effective Potential (OEP) method. The new resulting scheme is called time-dependent "Generalized SIC-OEP". A straightforward approximation, using the spatial localization of one set of orbitals, leads to the "Generalized SIC-Slater" formalism. We show that it represents a great improvement compared to the traditional SIC-Slater/KLI formalisms.

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J. Messud, P. M. Dinh, P. -G. Reinhard, E. Suraud. 2009-10-05. Time-dependent Generalized SIC-OEP formalism and Generalized SIC-Slater approximation. https://arxiv.org/abs/0908.0832

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