758 citations · 1.7k across the 52 of their papers we have counts for
5 papers · 1 filter
Spin-state Gaps and Self-Interaction-Corrected Density Functional Approximations: Octahedral Fe(II) Complexes as Case Study
Selim Romero, Tunna Baruah, Rajendra R. Zope
Accurate prediction of spin-state energy difference is crucial for understanding the spin crossover (SCO) phenomena and is very challenging for the density functional approximation…
Self-consistent implementation of locally scaled self-interaction-correction method
Yoh Yamamoto, Tunna Baruah, Po-Hao Chang +2
Recently proposed local self-interaction correction (LSIC) method [Zope, R. R. et al., J. Chem. Phys. 151, 214108 (2019)] is a one-electron self-interaction-correction (SIC) method…
A hybrid approach to basis set independent Poisson solver for an arbitrary charge distribution
Po-Hao Chang, Zachary Buschmann, Rajendra R. Zope
We review two common numerical schemes for Coulomb potential evaluation that differ only in their radial part of the solutions in the spherical harmonic expansion (SHE). One is bas…
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…