Jonathan Ashley, Brian Marcus, et al.
Ergodic Theory and Dynamical Systems
In Kohn-Sham density functional theory, equations for occupied orbital functions of a model state are derived from the exact ground-state energy functional of Hohenberg and Kohn. The exchange-correlation potential in these exact Kohn-Sham equations is commonly assumed to be a local potential function rather than a more general linear operator. This assumption is tested and shown to fail for the exchange potential in a Hartree-Fock model for atoms, for which accurate solutions are known.
Jonathan Ashley, Brian Marcus, et al.
Ergodic Theory and Dynamical Systems
Fernando Martinez, Juntao Chen, et al.
AAAI 2025
Jianke Yang, Robin Walters, et al.
ICML 2023
A.R. Conn, Nick Gould, et al.
Mathematics of Computation