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We present an efficient implementation of coupled-cluster Green's function(CCGF) method for simulating photoemission spectra of periodic systems. Weformulate the periodic CCGF approach with Brillouin zone sampling in Gaussianbasis at the coupled-cluster singles and doubles (CCSD) level. To enable CCGFcalculations of realistic solids, we propose an active-space self-energycorrection scheme by combining CCGF with cheaper many-body perturbation theory(GW) and implement the model order reduction (MOR) frequency interpolationtechnique. We find that the active-space self-energy correction and MORtechniques significantly reduce the computational cost of CCGF whilemaintaining the high accuracy. We apply the developed CCGF approaches tocompute spectral properties and band structure of silicon (Si) and zinc oxide(ZnO) crystals using triple-$\zeta$ Gaussian basis and medium-size k-pointsampling, and find good agreement with experimental measurements.

Periodic Coupled-Cluster Green's Function for Photoemission Spectra of Realistic Solids