Simplification of the time-dependent generalized self-interaction correction method using two sets of orbitals: Application of the optimized effective potential formalism

J. Messud, P. M. Dinh, P.-G. Reinhard, and Eric Suraud
Phys. Rev. A 80, 044503 – Published 27 October 2009

Abstract

We propose a simplification of the time-dependent self-interaction correction (TD-SIC) method using two sets of orbitals, applying the optimized effective potential (OEP) method. The 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 and Krieger-Li-Iafrate formalisms.

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  • Received 6 August 2009

DOI:https://doi.org/10.1103/PhysRevA.80.044503

©2009 American Physical Society

Authors & Affiliations

J. Messud1,2, P. M. Dinh1,2, P.-G. Reinhard3, and Eric Suraud1,2

  • 1Laboratoire de Physique Théorique (IRSAMC), UPS–Université de Toulouse, F-31062 Toulouse, France
  • 2LPT (IRSAMC), CNRS, F-31062 Toulouse, France
  • 3Institut für Theoretische Physik, Universität Erlangen, D-91058 Erlangen, Germany

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Vol. 80, Iss. 4 — October 2009

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