758 citations · 1.7k across the 52 of their papers we have counts for
52 papers
How well do one-electron self-interaction-correction methods perform for systems with fractional electrons?
Rajendra R. Zope, Yoh Yamamoto, Tunna Baruah
Recently developed locally scaled self-interaction correction (LSIC) is a one-electron SIC method that, when used with a ratio of kinetic energy densities (z) as iso-orbital in…
Simplification of the Fermi-Löwdin Self-Interaction Correction Method for Efficient Self-Interaction-Free Density Functional Calculations
Selim Romero, Yoh Yamamoto, Tunna Baruah +1
Fermi-Löwdin orbital self-interaction-correction (FLOSIC) method uses symmetric orthogonalized Fermi orbitals as localized orbitals in one-electron SIC schemes. In FLOSIC, a set of…
Pressure-induced magnetic properties of quasi-2D Cr2Si2Te6 and Mn3Si2Te6
Rubyann Olmos, Po-Hao Chang, Prakash Mishra +5
Recently, the pressure has been used as external stimuli to induce structural and magnetic phase transitions in many layered quantum materials whose layers are linked by van der Wa…
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…