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

Messud J, Dinh PM, Reinhard PG, Suraud E (2009)

Publication Type: Journal article

Publication year: 2009

Journal

Physical Review A - Atomic, Molecular, and Optical Physics American Physical Society

Book Volume: 80

Article Number: 044503

Journal Issue: 4

DOI: 10.1103/PhysRevA.80.044503

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. © 2009 The American Physical Society.

Authors with CRIS profile

Paul-Gerhard Reinhard Naturwissenschaftliche Fakultät

Involved external institutions

Université Toulouse III - Paul Sabatier

France (FR)

How to cite

APA:

Messud, J., Dinh, P.M., Reinhard, P.-G., & Suraud, E. (2009). Simplification of the time-dependent generalized self-interaction correction method using two sets of orbitals: Application of the optimized effective potential formalism. Physical Review A - Atomic, Molecular, and Optical Physics, 80(4). https://doi.org/10.1103/PhysRevA.80.044503

MLA:

Messud, J., et al. "Simplification of the time-dependent generalized self-interaction correction method using two sets of orbitals: Application of the optimized effective potential formalism." Physical Review A - Atomic, Molecular, and Optical Physics 80.4 (2009).

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