119 citations · 492 across the 20 of their papers we have counts for
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Self-interaction corrected Kohn-Sham effective potentials using the density-consistent effective potential method
Carlos M. Diaz, Luis Basurto, Santosh Adhikari +4
Density functional theory (DFT) and beyond-DFT methods are often used in combination with photoelectron spectroscopy to obtain physical insights into the electronic structure of mo…
Electronic Structure of Mononuclear Cu-based Molecule from Density-Functional Theory with Self-Interaction Correction
Anri Karanovich, Yoh Yamamoto, Koblar Alan Jackson +1
We investigate the electronic structure of a planar mononuclear Cu-based molecule [Cu(CHS)] in two oxidation states (, 1) using density-functional…
Static dipole polarizabilities of polyacenes using self-interaction-corrected density functional approximations
Sharmin Akter, Yoh Yamamoto, Rajendra R. Zope +1
Density functional approximations are known to significantly overestimate the polarizabilities of long chain-like molecules. We study the static electric dipole polarizabilities an…
Exploring and enhancing the accuracy of interior-scaled Perdew-Zunger self-interaction correction
Puskar Bhattarai, Biswajit Santra, Kamal Wagle +5
The Perdew-Zunger self-interaction correction(PZ-SIC) improves the performance of density functional approximations(DFAs) for the properties that involve significant self-interacti…