2 papers
physics.chem-ph2026
HOMO-LUMO Intervals from Modern Density Functionals as Fundamental Gap Estimators
H. Francisco, Javier Carmona-Espíndola, A. C. Cancio +2
Use of the Kohn-Sham eigenvalue gap (highest occupied molecular orbital to lowest unoccupied, HOMO-LUMO) as a fundamental gap (I-A, I= ionization potential, A= electron affinity) e…
cond-mat.mtrl-sci2025
Performance Improvement of Deorbitalized Exchange-Correlation Functionals
H. Francisco, B. Thapa, S. B. Trickey +1
Deorbitalization of a conventional meta-generalized-gradient exchange-correlation approximation replaces its dependence upon the Kohn-Sham kinetic energy density with a dependence…