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20222026
most citedDFT-FE 1.0: A massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization

73 citations · 73 across the 3 of their papers we have counts for

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physics.chem-ph2026

Vertical ionization energies from inverse generalized Kohn-Sham calculations at fixed electron density

Vishal Subramanian, Bikash Kanungo, John P. Perdew +2

The exact Kohn--Sham (KS) system must have its highest occupied orbital energy equal to the negative of the lowest vertical ionization energy (VIE). No comparable theorem connects…

physics.chem-ph2026

Exchange-Correlation Potentials and Energies from Inverse Generalized Kohn-Sham Calculations

Vishal Subramanian, Bikash Kanungo, Vaibhav Khanna +2

The Kohn-Sham (KS) formulation of density functional theory (DFT) is a map from the many-electron problem to an effective single-electron problem that is governed by a local multip…