Chapter Six – Constrained Local Potentials for Self-Interaction Correction

Gidopoulos, N.I.; Lathiotakis, N.N.

Abstract

In this chapter, we discuss a method to alleviate self-interaction (SI) errors from the approximate Kohn–Sham potential, but without altering the corresponding approximate exchange and correlation energy, which still remains contaminated with SIs. In particular, we aim to correct the asymptotic behavior—at large distances—of the potential, by enforcing two subsidiary conditions. These conditions are incorporated with the help of the optimized effective potential method. This method is applied to molecules, using LDA or approximate exchange and correlation functionals from Reduced Density Matrix Functional Theory. The resulting ionization energies of this constrained approach, as compared to LDA, are significantly improved and much closer to experiment.

Citation

Gidopoulos, N., & Lathiotakis, N. (2015). Chapter Six – Constrained Local Potentials for Self-Interaction Correction. In E. Arimondo, P. R. Berman, & C. Lin (Eds.), Advances in atomic, molecular, and optical physics (129-142). Academic Press. https://doi.org/10.1016/bs.aamop.2015.06.003

• Online Publication Date: Jul 21, 2015
• Publication Date: Jul 21, 2015
• Deposit Date: Oct 14, 2016
• Publisher: Academic Press
• Pages: 129-142
• Series Title: Advances in atomic, molecular, and optical physics.
• Book Title: Advances in atomic, molecular, and optical physics.
• Chapter Number: 6
• DOI: https://doi.org/10.1016/bs.aamop.2015.06.003
• Public URL: https://durham-repository.worktribe.com/output/1641435
• Contract Date: May 10, 2015