Quantitative prediction of spectral properties in solid-state materials remains a significant challenge in computational chemistry and physics. In this talk, we present several ab initio Green’s function methods for simulating photoemission spectra of solids. First, we talk about our recent developments in periodic coupled-cluster Green’s function (CCGF) method with k-point sampling, and its combination with many-body perturbation theory (GW) through an active space self-energy correction scheme. We apply our method to compute spectral function and band structure of silicon and zinc oxide. Second, we present an ab initio formulation of dynamical mean-filed theory (DMFT) for treating strongly correlated materials, with molecular CCGF and dynamical DMRG as impurity solvers. Results on transition metal oxides and Kondo problems will be discussed.

Green’s function methods for quasiparticle excitations in periodic systems

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ACS Fall 2022

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