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FLOSIC in real space

Submitted by yyamamoto on Mon, 03/08/2021 - 01:27

The article, "Implementation of Perdew–Zunger self-interaction correction in real space using Fermi–Löwdin orbitals," is published on Journal of Chemical Physics on 2021-2-23 [J. Chem. Phys. 154, 084112 (2021); doi: 10.1063/5.0031341]. In this work, we discuss implementation of FLOSIC on to SPARC real-space electronic structure code and show some benchmark calculations. This real-space formulation provides an accurate and systematically improvable approach for FLOSIC calculations in the Slater-average form.

Link to the article: https://doi.org/10.1063/5.0031341

Congratulations, Carlos!

About SPARC-X project:
https://www.sparc-x.com/
SPARC: https://github.com/SPARC-X/SPARC
M-SPARC: https://github.com/SPARC-X/M-SPARC