Gaussian-Based Coupled-Cluster Theory for the Ground-State and Band Structure of Solids

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 addition to ground-state properties (...

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Veröffentlicht in:Journal of chemical theory and computation 2017-03, Vol.13 (3), p.1209-1218
Hauptverfasser: McClain, James, Sun, Qiming, Chan, Garnet Kin-Lic, Berkelbach, Timothy C
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Sprache:eng
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