3 citations · 6 across the 5 of their papers we have counts for
7 papers · 1 filter
Basis Functions for Time-Dependent Kohn-Sham Inversion
Paul M. Zimmerman, Joshua Kammeraad, Duy-Khoi Dang +1
Floquet theory provides insight into the inversion of time-dependent Kohn-Sham density functional theory. Specifically, mathematical derivations show that the fundamental frequenci…
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…
Learning local and semi-local density functionals from exact exchange-correlation potentials and energies
Bikash Kanungo, Jeffrey Hatch, Paul M. Zimmerman +1
Finding accurate exchange-correlation (XC) functionals remains the defining challenge in density functional theory (DFT). Despite 40 years of active development, the desired chemic…
Accelerating inverse Kohn-Sham calculations using reduced density matrices
Bikash Kanungo, Soumi Tribedi, Paul M. Zimmerman +1
The Ryabinkin-Kohut-Staroverov (RKS) and Kanungo-Zimmerman-Gavini (KZG) methods offer two approaches to find exchange-correlation (XC) potentials from ground state densities. The R…
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…