Generalised Kohn-Sham equations with accurate total energy and single-particle eigenvalue spectrum

Thomas C. Pitts, Nektarios N. Lathiotakis, Nikitas I. Gidopoulos

We propose a new generalised Kohn-Sham or constrained hybrid method, where the exchange potential is the (equally weighted) average of the nonlocal Fock exchange term and the self-…