Gaussian-based coupled-cluster theory for the ground state and band structure of solids

Article, Preprint English OPEN
McClain, James; Sun, Qiming; Chan, Garnet Kin-Lic; Berkelbach, Timothy C.;
  • Publisher: American Chemical Society
  • Subject: Physics - Chemical Physics | Condensed Matter - Materials Science

We present the results of Gaussian-based ground-state and excited-state equation-of-motion coupled-cluster theory with single and double excitations for three-dimensional solids. We focus on diamond and silicon, which are paradigmatic covalent semiconductors. In additio... View more
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