Electronic excitations in solids: From models to methods

The accurate simulation of excited-state properties of solids is an outstanding challenge in computational materials science.  In this talk, I will present our group's recent work in two complementary directions.  First, I'll describe the construction of semiempirical models for excitons in low-dimensional solids such as transition-metal dichalcogenides and lead-halide perovskites.  This work emphasizes the importance of heterogeneous dielectric environments and has enabled the simulation of band gaps, optical spectra, and time-resolved two-dimensional electronic spectroscopy.  Second, I'll describe the development of ab initio wavefunction techniques, especially coupled-cluster theory, for excitations in solids.  I will present applications to the lifetime of plasmons in metals and to the pump-probe spectroscopy of molecular crystals.

Host: Sandeep Sharma

Scheduling contact: Kayla Jones