Additional Insights between Fermi-Löwdin Orbital SIC and the Localization Equation Constraints in SIC-DFT.

J Phys Chem Lett

Department of Chemical & Environmental Engineering, Materials Science & Engineering Program, and Department of Physics & Astronomy , University of California-Riverside, Riverside , California 92521 , United States.

Published: November 2018

This letter highlights additional mathematical relationships between the Fermi-Löwdin orbital self-interaction correction (FLO-SIC) formalism and the localization equation constraints in SIC-DFT. We demonstrate this relationship analytically by highlighting symmetries in the mathematical expression for the gradient of E, which has not been previously shown in the scientific literature. To complement our analytical derivation, we also present additional numerical tests that allow us to investigate a possible accelerated-convergence technique that could be used when solving the iterative FLO-SIC equations. Taken together, our results highlight the importance of satisfying the localization equation constraints for obtaining accurate DFT energies, which we demonstrate are nearly satisfied in the FLO-SIC formalism.

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http://dx.doi.org/10.1021/acs.jpclett.8b02786DOI Listing

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