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Abstract: We propose a simplification of the Optimized Effective Potential OEPapplied to the Self Interaction Correction SIC scheme of Density FunctionalTheory DFT. The new scheme fulfills several key formal properties and turnsout to be both simple and accurate. We show examples of applications on modelmolecules in terms of observables known to be especially sensitive to detailsof the SIC-OEP approach.



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

Fuente: https://arxiv.org/







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