[GS_C_MS] Electron-lattice interaction under electron correlation
ABSTRACT
Electron-lattice interaction and electronic correlation are two key ingredients underlying a wide range of novel electronic phenomena, yet their interplay remains largely unexplored. In this talk, I will present two new theoretical and computational frameworks for quantitatively investigating this interplay. First, I will discuss the effects of strong local electronic correlations on crystal structure. I will present an implementation of atomic forces within dynamical mean-field theory, based on Wannier-function projectors and the open-source software packages Quantum ESPRESSO and TRIQS, and demonstrate its application to structural relaxation. Using the rare-earth nickelate LuNiO3 as an example, I will show that electronic correlations are crucial for understanding its coupled structural and electronic phase transition. Second, I will discuss the renormalization of electron-lattice interactions by long-ranged electronic correlations as described within many-body perturbation theory. I will present a linear-response framework based on the fully self-consistent GW approximation that enables first-principles calculations of electron-phonon coupling and phonon dispersions at the many-body level.
