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The Two-Set and Average-Density Self-Interaction Corrections Applied to Small Electronic Systems

Dinh PM, Reinhard PG, Suraud E, Vincendon M (2015)

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Publication Type: Book chapter / Article in edited volumes

Publication year: 2015

Journal

Publisher: Academic Press Inc.

Edited Volumes: Advances In Atomic, Molecular, and Optical Physics, 2015

Series: Advances in Atomic, Molecular and Optical Physics

Book Volume: 64

Pages Range: 87-103

DOI: 10.1016/bs.aamop.2015.06.007

Abstract

In this chapter, we discuss a two-set self-interaction correction (SIC) approach for time-dependent solutions of the equation. The approach simultaneously updates two equivalent set of orbitals that, respectively, represent the localizing set which lead to a minimum of the SIC energy and the diagonalizing or propagating set which are expected to coincide with ionizable states for static calculations and physical states for time-dependent calculations. We show that the relationship between the localizing set and the diagonalizing/propagating set is the same regardless of whether the time-independent or time-dependent formulation is considered. Our fast and reliable scheme for solving the computationally obnoxious symmetry condition is then applied to several molecular problems which include the N2 dimer, atoms, small covalent molecules, and the Na5 cluster. In addition to consideration of the orbital-by-orbital SIC associated with the original formulation of Perdew and Zunger, we demonstrate that the average-density SIC can lead to very good agreement with experiment in finite systems, as long as one type of bonding (either covalent or metallic) is concerned. A comparison of LDA, ADSIC, and SIC eigenvalues to experiment is provided, showing that the ADSIC method, which exhibits a lower degree of orbital dependence than SIC, further can improve the agreement between theory and experiment for small enough systems but that for the medically interesting case of Na-water complexes which mix metallic and covalent bounds, or for large or periodic arrays of atoms, the orbital-by-orbital SIC performs better. © 2015 Elsevier Inc.

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How to cite

APA:

Dinh, P.M., Reinhard, P.-G., Suraud, E., & Vincendon, M. (2015). The Two-Set and Average-Density Self-Interaction Corrections Applied to Small Electronic Systems. In Chun C. Lin, Ennio Arimondo, Susanne F. Yelin (Eds.), Advances In Atomic, Molecular, and Optical Physics, 2015. (pp. 87-103). Academic Press Inc..

MLA:

Dinh, Phuong Mai, et al. "The Two-Set and Average-Density Self-Interaction Corrections Applied to Small Electronic Systems." Advances In Atomic, Molecular, and Optical Physics, 2015. Ed. Chun C. Lin, Ennio Arimondo, Susanne F. Yelin, Academic Press Inc., 2015. 87-103.

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