Partenaires

CNRS
UPS



Rechercher

Sur ce site

Sur le Web du CNRS


Accueil du site > Publications > Publications 2010 > The Generalized SIC-OEP formalism and the Generalized SIC-Slater approximation (stationary and time-dependent cases)

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

The Generalized SIC-OEP formalism and the Generalized SIC-Slater approximation (stationary and time-dependent cases)

Annalen der Physik (2010) accepted

par Mai Seve-Dinh - 10 décembre 2010

We present a generalized formulation of the Optimized Effective Potential (OEP) approach to the Self Interaction Correction (SIC) problem in Time Dependent (TD) Density Functional Theory (DFT). The formulation relies on the introduction of a double set of single electron orbitals. It allows the derivation of a generalized Slater approximation to the full OEP formulation, which extends the domain of validity of the standard Slater approximation. We discuss both formal aspects and practical applications of the new formalism and give illustrations in cluster and molecules. The new formalism provides a valuable ansatz to more elaborate (and computationally very demanding) full TD OEP and full TD SIC calculations especially in the linear domain.