75 citations · 306 across the 12 of their papers we have counts for
15 papers
Study of self-interaction-errors in barrier heights using locally scaled and Perdew-Zunger self-interaction methods
Prakash Mishra, Yoh Yamamoto, J. Karl Johnson +3
We study the effect of self-interaction errors on the barrier heights of chemical reactions. For this purpose we use the well-known Perdew-Zunger [J. P. Perdew and A. Zunger, Phys.…
Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants Using Three Self-Interaction Correction Methods
Prakash Mishra, Yoh Yamamoto, Po-Hao Chang +4
We examine the role of self-interaction errors (SIE) removal on the evaluation of magnetic exchange coupling constants. In particular we analyze the effect of scaling down the self…
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…
Local self-interaction correction method with a simple scaling factor
Selim Romero, Yoh Yamamoto, Tunna Baruah +1
A recently proposed local self-interaction correction (LSIC) method [Zope \textit{et al.} J. Chem. Phys., 2019,{\bf 151}, 214108] when applied to the simplest local density approxi…