1 research outputs found
Periodic Coupled-Cluster Green's Function for Photoemission Spectra of Realistic Solids
We present an efficient implementation of coupled-cluster Green's function
(CCGF) method for simulating photoemission spectra of periodic systems. We
formulate the periodic CCGF approach with Brillouin zone sampling in Gaussian
basis at the coupled-cluster singles and doubles (CCSD) level. To enable CCGF
calculations of realistic solids, we propose an active-space self-energy
correction scheme by combining CCGF with cheaper many-body perturbation theory
(GW) and implement the model order reduction (MOR) frequency interpolation
technique. We find that the active-space self-energy correction and MOR
techniques significantly reduce the computational cost of CCGF while
maintaining the high accuracy. We apply the developed CCGF approaches to
compute spectral properties and band structure of silicon (Si) and zinc oxide
(ZnO) crystals using triple- Gaussian basis and medium-size k-point
sampling, and find good agreement with experimental measurements.Comment: 7 pages, 4 figures, 1 tabl