Screening in Orbital-Density-Dependent Functionals

Journal of Chemical Theory and Computation
Nicola ColonnaNicola Marzari

Abstract

Electronic-structure functionals that include screening effects, such as Hubbard or Koopmans' functionals, are required to describe the response of a system to the fractional addition or removal of an electron from an orbital or a manifold. Here, we present a general method to incorporate screening based on linear-response theory, and we apply it to the case of orbital-by-orbital screening of Koopmans' functionals. We illustrate the importance of such generalization when dealing with challenging systems containing orbitals with very different chemical character, also highlighting the simple dependence of the screening on the localization of the orbitals. We choose a set of 46 transition-metal complexes for which experimental data and accurate many-body perturbation theory calculations are available. When compared to experiment, results for ionization potentials show a very good performance, with a mean absolute error of 0.2 eV, comparable to the most accurate many-body perturbation theory approaches. These results reiterate the role of Koopmans-compliant functionals as simple and accurate quasiparticle approximations to the exact spectral functional, bypassing diagrammatic expansions and relying only on the physics of the local...Continue Reading

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Citations

Jun 18, 2021·Journal of Chemical Theory and Computation·James Moraes de AlmeidaNicola Marzari
Dec 8, 2020·Journal of Chemical Theory and Computation·Bernhard Kretz, David A Egger
Apr 19, 2019·Journal of Chemical Theory and Computation·Joshua D ElliottPaolo Umari
Jan 15, 2019·Journal of Chemical Theory and Computation·Nicola ColonnaNicola Marzari

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