3 citations · 6 across the 3 of their papers we have counts for
4 papers
XC100: A Wavefunction-Derived Exchange-Correlation Energy Dataset for Atomic and Molecular Species
Vaibhav Khanna, Paul M. Zimmerman
A workflow is introduced for constructing accurate, wavefunction-derived Kohn-Sham (KS) exchange-correlation (XC) energies across atomic and molecular species. Correlated total ene…
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…
Exchange-Correlation Potentials and Energy Densities through Orbital Averaging and Aufbau Integration
Vaibhav Khanna, Bikash Kanungo, Jeffrey Hatch +2
Exchange-correlation potentials vxc and energy densities exc are derived for integer and fractional electron counts using an orbital-averaged Kohn-Sham inversion procedure. The ref…
Examining the Impact of Local Condition Violations on Energy Computations in DFT
Vaibhav Khanna, Bikash Kanungo, Vikram Gavini +2
This work introduces Extent of Violation Indices (EVIs), a novel metric for quantifying how well exchange-correlation functionals adhere to local conditions. Applying EVIs to a div…