March 2021

FLOSIC in real space

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.

Polyacene polarizability article is published

Our recent work, "Static dipole polarizabilities of polyacenes using self-interaction-corrected density functional approximations," is published on Journal of Chemical Physics. In this article, we studied the static electric dipole polarizabilities and the vertical ionization potentials of polyacenes with self-interaction correction methods. PZSIC has a tendency to overcorrect polarizabilities whereas LSIC (with quasi-self-consistency) brings the theoretical prediction closer to coupled-cluster single and double values.