Koopmans' condition in self-interaction-corrected density-functional theory

Klüpfel P, Dinh PM, Reinhard PG, Suraud E (2013)

Publication Type: Journal article

Publication year: 2013

Journal

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

Book Volume: 88

Article Number: 052501

Journal Issue: 5

DOI: 10.1103/PhysRevA.88.052501

Abstract

We investigate from a practitioner's point of view the computation of the ionization potential (IP) within density-functional theory (DFT). DFT with (semi)local energy-density functionals is plagued by a self-interaction error which hampers the computation of the IP from the single-particle energy of the highest occupied molecular orbital (HOMO). The problem may be cured by a self-interaction correction (SIC) for which there exist various approximate treatments. We compare the performance of the SIC proposed by Perdew and Zunger with the very simple average-density SIC (ADSIC) for a large variety of atoms and molecules up to larger systems such as carbon rings and chains. Both approaches to the SIC provide a large improvement to the quality of the IP if calculated from the HOMO level. The surprising result is that the simple ADSIC performs even better than the original Perdew-Zunger SIC in the majority of the studied cases. © 2013 American Physical Society.

Authors with CRIS profile

Paul-Gerhard Reinhard Naturwissenschaftliche Fakultät

Involved external institutions

National Center for Scientific Research / Centre national de la recherche scientifique (CNRS) FR France (FR)

How to cite

APA:

Klüpfel, P., Dinh, P.M., Reinhard, P.-G., & Suraud, E. (2013). Koopmans' condition in self-interaction-corrected density-functional theory. Physical Review A - Atomic, Molecular, and Optical Physics, 88(5). https://doi.org/10.1103/PhysRevA.88.052501

MLA:

Klüpfel, P., et al. "Koopmans' condition in self-interaction-corrected density-functional theory." Physical Review A - Atomic, Molecular, and Optical Physics 88.5 (2013).

BibTeX: Download