3 papers
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…
physics.comp-ph2025
invDFT: A CPU-GPU massively parallel tool to find exact exchange-correlation potentials from groundstate densities
Vishal Subramanian, Bikash Kanungo, Vikram Gavini
Density functional theory (DFT) remains the most widely used electronic structure method. Although exact in principle, in practice, it relies on approximations to the exchange-corr…
cond-mat.mtrl-sci2024
Tucker tensor approach for accelerating exchange computations in a real-space finite-element discretization of generalized Kohn-Sham density functional theory
Vishal Subramanian, Sambit Das, Vikram Gavini
The evaluation of Fock exchange is often the computationally most expensive part of hybrid functional density functional theory calculations in a systematically improvable, complet…