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20202023
most citedA Step in the Direction of Resolving the Paradox of Perdew-Zunger Self-interaction Correction. II. Gauge Consistency of the Energy Density at Three Levels of Approximation

31 citations · 105 across the 6 of their papers we have counts for

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2 papers · 1 filter

physics.chem-ph2022★ 14 cited

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…

physics.chem-ph2022★ 13 cited

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…