Orbital Energy Analysis with Respect to LDA and Self-Interaction Corrected Exchange-only Potentials

January 8, 2001

Journal Article

Orbital Energy Analysis with Respect to LDA and Self-Interaction Corrected Exchange-only Potentials

Abstract

The self-interaction correction of Perdew and Zunger with the optimized effective potential using the Krieger-Lee-Iafrate approximation is analyzed for atomic and molecular systems in the exchange-only context. Including the self-interaction correction (SIC) orbital by orbital shows that the correct asymptotic behavior of the exchange potential can be achieved if just the contribution of the highest occupied molecular orbital (HOMO) is considered. However, if a good description of the exchange potential in the valence region is required, and consequently a good description of the HOMO energy, then all electrons of the valence shell must be taken into account.

Revised: January 30, 2001 | Published: January 8, 2001

Citation

Garza-Olguin J., R.V. Vargas-Fosada, J.A. Nichols, and D.A. Dixon. 2001. Orbital Energy Analysis with Respect to LDA and Self-Interaction Corrected Exchange-only Potentials. Journal of Chemical Physics 114, no. 2:639-651. PNNL-SA-33459.