2 papers
physics.chem-ph2025
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…
physics.chem-ph2024
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…