Generalized Kohn–Sham equations with accurate total energy and single-particle eigenvalue spectrum
(2021)
Journal Article
Pitts, T. C., Lathiotakis, N. N., & Gidopoulos, N. (2021). Generalized Kohn–Sham equations with accurate total energy and single-particle eigenvalue spectrum. The Journal of Chemical Physics, 155(22), Article 224105. https://doi.org/10.1063/5.0071205
We propose a new generalized Kohn–Sham or constrained hybrid method, where the exchange potential is the (equally weighted) average of the nonlocal Fock–exchange term and the self-interaction-corrected exchange potential, as obtained from our constra... Read More about Generalized Kohn–Sham equations with accurate total energy and single-particle eigenvalue spectrum.