Accuracy of electron densities obtained via Koopmans-compliant hybrid functionals

Abstract

We evaluate the accuracy of electron densities and quasiparticle energy gaps given by hybrid functionals by directly comparing these to the exact quantities obtained from solving the many-electron Schrodinger equation. We determine the admixture of Hartree-Fock exchange to approximate exchange-correlation in our hybrid functional via one of several physically justified constraints, including the generalized Koopmans' theorem. We find that hybrid functionals yield strikingly accurate electron densities and gaps in both exchange-dominated and correlated systems. We also discuss the role of the screened Fock operator in the success of hybrid functionals.

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• Accurate real-time evolution of electron densities and ground-state properties from generalized Kohn-Sham theory
• Exact expressions for the height of the interatomic step in the exchange-correlation potential from the derivative discontinuity of the energy