activity
20112026
most citedIssues and Challenges in Orbital-free Density Functional Calculations

139 citations · 279 across the 6 of their papers we have counts for

collaborators
Showing physics.chem-phShow all

2 papers · 1 filter

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…

physics.chem-ph2017★ 5 cited

Trivial Constraints on Orbital-free Kinetic Energy Density Functionals

Kai Luo, S. B. Trickey

Kinetic energy density functionals (KEDFs) are central to orbital-free density functional theory. Limitations on the spatial derivative dependencies of KEDFs have been claimed from…