On the question of the total energy in the Fermi-L ̈owdin orbital self-interaction correction method

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

 

 E-mail: jacks1ka@cmich.edu

 

 Abstract 

The Fermi-L ̈owdin orbital self-interaction correction (FLOSIC) formalism is anovel method for implementing the Perdew-Zunger self-interaction correction (PZ-SIC) in density functional theory calculations. In this paper we consider how theuse of Fermi orbitals affects total energies and other calculated properties comparedto 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 andnumerical techniques in calculations for isolated atoms up to Kr and for a large testset of molecules. We find differences in total energies that increase with increasingatomic 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 occupiedorbitals and molecular atomization energies are nearly identical in the two methods.

 

 https://www.osti.gov/servlets/purl/1781804