Dresden 2026 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 13: Correlated Electrons: Method Development I
TT 13.2: Vortrag
Montag, 9. März 2026, 15:15–15:30, HSZ/0101
Bath parameterization and multi-orbital physics in cluster DMFT — •Diego Florez-Ablan1, Carlos Mejuto-Zaera2, and Massimo Capone1 — 1International School for Advanced Studies (SISSA), Via Bonomea 265, 34136 Trieste, Italy — 2Univ Toulouse, CNRS, Laboratoire de Physique Théorique, Toulouse, France.
Quantum embedding methods such as cluster dynamical mean-field theory (CDMFT) require accurate and reliable impurity solvers and a controlled treatment of the bath in order to be predictive for correlated materials. Building on an efficient selected configuration interaction impurity solver, a systematic analysis of bath discretization effects is presented for one- and two-orbital Hubbard models within Hamiltonian-based CDMFT, focusing on the impact of bath size and parameterization on the zero-temperature Mott transition and on possible tendencies towards symmetry-broken solutions. The study shows that, while large baths yield relatively robust results for the single-band half-filled Hubbard model, small baths can display a non-negligible dependence on parameterization, and that in the two-orbital case some quantitative sensitivity to bath parametrization persists.
Building on this benchmark, the same CDMFT machinery is applied to investigate the Hund metal regime of the two-band Hubbard model, which is relevant for the description infinite-layer nickelates, with the goal of assessing the effects of short-range spatial fluctuations on Hund-driven correlations and how they affect the stability of the Hunds metal phase in the presence of a crystal-field splitting.
Keywords: Metal-Insulator transitions; Dynamical Mean Field Theory; Cluster Methods; Hunds physics; Configuration Interaction