Speaker
Description
Koopmans-compliant functionals provide a novel orbital-density-dependent framework for an accurate evaluation of spectral properties by imposing a generalized piecewise-linearity condition on the total energy of the system with respect to the occupation of each orbital. Because of the orbital-density-dependent nature of the functionals, minimization of the total energy leads to a ground-state set of variational orbitals that are localized. Here we show how to transform this variational formulation to a physically meaningful Bloch-like picture. We discuss the validity of Bloch's theorem within the context of orbital-density-dependent Hamiltonians and, as a proof of principle, we present the Koompans-compliant band structure of selected semiconductors and insulators.
