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

电子自由度和晶格自由度的耦合是多体物理学的中心主题，并对量子物质的定量建模提出了严峻的挑战。在这个项目中，我们的目标是发展一个从头向下折叠的相关电子材料，它占原子材料的细节和现实的非局部效应的耦合电子和晶格自由度的理论。在此基础上，我们将解决两个首要问题：（一）晶格稳定性和动力学如何受到电子关联的影响？我们追求超越玻恩奥本海默现象的现实描述，如耗散和贝里曲率以及电子非平衡效应对原子核的动力学。(ii)晶格畸变和电子-声子耦合如何影响电子关联和拓扑结构的相互作用？我们的目标是研究用于描述非局域关联的电子顶点函数，它们对电子拓扑的影响，以及它们作为决定电子-声子相互作用的中心量的作用。计划在QUAST内密切合作，特别是在非局域关联效应（P1），Kondo系统（P2），WTe 2中的相互作用效应（P3），TaX 2异质结构（P4），TaX 2中的激发态结构动力学（P6）和绝热分子动力学中的几何相（P8）。

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).