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TT: Fachverband Tiefe Temperaturen

TT 7: Correlated Electrons: Electronic Structure Calculations

TT 7.3: Talk

Monday, March 18, 2024, 10:00–10:15, H 3025

Parametrization of the Coulomb interaction matrix with point-group symmetry — •Coraline Letouzé, Guillaume Radtke, Benjamin Lenz, and Christian Brouder — Sorbonne Université, Muséum National d’Histoire Naturelle, UMR CNRS 7590, Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie, IMPMC, 75005 Paris, France

In realistic (DFT+DMFT) calculations of correlated materials, the matrix of the partially-screened electron-electron Coulomb interaction is usually approximated in spherical symmetry and parameterized by Slater integrals (or, equivalently, Racah parameters). Few works have considered the real point-group symmetry of the Coulomb matrix.

Here, Coulomb integrals are analyzed by considering both the point-group symmetry of the site occupied by the atom in the crystal or molecule and the permutation symmetries of the orbitals in the integrals. Explicit formulas are provided to calculate all integrals of the interaction tensor in terms of a minimum set of independent ones. The effect of a symmetry breaking is also investigated by describing Coulomb integrals of a group in terms of those of one of its subgroups.

Possible applications of the presented framework include the calculation of solid-state and molecular spectroscopies via multiplet techniques, dynamical mean-field theory, or the GW approximation.

[1] Phys. Rev. B 108, 115137

Keywords: strongly correlated systems; electronic interaction; symmetry; method development