SKM 2023 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 43: Poster: Correlated Electrons II

TT 43.18: Poster

Mittwoch, 29. März 2023, 15:00–18:00, P2/OG3

Symmetries and independent parameters of Coulomb matrix elements — •Coraline Letouzé, Guillaume Radtke, Benjamin Lenz, and Christian Brouder — Sorbonne Université, Muséum National d'Histoire Naturelle, UMR CNRS 7590, IRD, 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. We suggest parameterizing the Coulomb matrix by its eigenvalues on the irreducible representations of the point group: this respects the point-group symmetry of the system and, compared to other approaches, is completely basis-independent. The permutation symmetry of the 1-electron states in the Coulomb matrix is also taken into account in the two cases of real and complex wavefunctions, to further reduce the number of independent parameters. Finally we apply this method to 3d-transition-metal monoxides.