On the Question of the Total Energy in the Fermi-Löwdin Orbital Self-Interaction Correction Method

Kushantha P.K. Withanage, Kai Trepte, Juan E. Peralta, Tunna Baruah, Rajendra Zope, Koblar A. Jackson

Research output: Contribution to journalArticlepeer-review

21 Scopus citations

Abstract

The Fermi-Löwdin orbital self-interaction correction (FLOSIC) formalism is a novel method for implementing the Perdew-Zunger self-interaction correction (PZ-SIC) in density functional theory calculations. In this paper we consider how the use of Fermi orbitals affects total energies and other calculated properties compared to a standard approach to PZ-SIC that utilizes the localization equation conditions. We directly compare the results of the two methods using identical basis sets and numerical techniques in calculations for isolated atoms up to Kr and for a large test set of molecules. We find differences in total energies that increase with increasing atomic number and show that these differences can be traced to a less negative SIC correction for the 1s orbital in FLOSIC. Importantly, energies for highest occupied orbitals and molecular atomization energies are nearly identical in the two methods.

Original languageEnglish
Pages (from-to)4122-4128
Number of pages7
JournalJournal of Chemical Theory and Computation
Volume14
Issue number8
DOIs
StatePublished - Aug 14 2018

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