32 citations · 58 across the 7 of their papers we have counts for
3 papers · 1 filter
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 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…