Modeling non-local interaction phenomena in real materials: electrons, lattice and topology

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The coupling of electronic and lattice degrees of freedom is a central motif of many-body physics and defines a formidable challenge to quantitative modeling of quantum matter. In this project, our goal is to develop an ab initio downfolding-based theory of coupled electronic and lattice degrees of freedom in correlated electron materials, which accounts for atomistic material details and realistic non-local effects. On this basis, we will address two overarching questions: (i) How are lattice stability and dynamics affected by electronic correlations? We pursue a realistic description of phenomena beyond Born Oppenheimer such as dissipation and Berry curvature as well as electronic non-equilibrium effects on the dynamics of the atomic nuclei.(ii) How do lattice distortions and electron-phonon coupling affect the interplay of electronic correlations and topology? We aim to study electronic vertex functions for the description of non-local correlations, for their impact on electron topology and for their role as central quantities determining the electron-phonon interplay.Close cooperations within QUAST are planned focusing, in particular, on two-particle formalisms for non-local correlation effects (P1), Kondo systems (P2), interaction effects in WTe2 (P3), TaX2 heterostructures (P4), excited state structural dynamics in TaX2 (P6) and on geometric phases in adiabatic molecular dynamics (P8).