Towards efficient density functional theory calculations without self-interaction: The Fermi-Löwdin orbital self-interaction correction

K. A. Jackson, J. E. Peralta, R. P. Joshi, K. P. Withanage, K. Trepte, K. Sharkas, A. I. Johnson

Research output: Contribution to journalConference article

3 Scopus citations

Abstract

The Fermi-Löwdin orbital (FLO) approach to the Perdew-Zunger self-interaction correction (PZ-SIC) to density functional theory (DFT) is described and an improved approach to the problem of optimizing the Fermi-orbitals in order to minimize the DFT-SIC total energy is introduced. To illustrate the use of the FLO-SIC method, results are given for several applications involving problems where self-interaction errors are pronounced.

Original languageEnglish
Article number012002
JournalJournal of Physics: Conference Series
Volume1290
Issue number1
DOIs
StatePublished - Oct 30 2019
Event30th IUPAP Conference on Computational Physics, CCP 2018 - Davis, United States
Duration: Jul 29 2018Aug 2 2018

Fingerprint Dive into the research topics of 'Towards efficient density functional theory calculations without self-interaction: The Fermi-Löwdin orbital self-interaction correction'. Together they form a unique fingerprint.

Cite this