Koopmans Spectral Functionals in Periodic Boundary Conditions.
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DOI: 10.1021/acs.jctc.2c00161
Abstract: Koopmans spectral functionals aim to describe simultaneously ground-state properties and charged excitations of atoms, molecules, nanostructures, and periodic crystals. This is achieved by augmenting standard density functionals with simple but physically motivated orbital-density-dependent corrections. These… read more here.
Keywords: functionals periodic; periodic boundary; boundary conditions; koopmans spectral ... See more keywords