Accelerating convergence of equation-of-motion coupled-cluster computations using the semi-stochastic CC(P;Q) formalism
Sign Up to like & getrecommendations! Published in 2020 at "Molecular Physics"
DOI: 10.1080/00268976.2020.1817592
Abstract: The recently proposed approach to excited electronic states, in which the deterministic equation-of-motion coupled-cluster (EOMCC) framework is merged with stochastic configuration interaction Quantum Monte Carlo (CIQMC) computations [J.E. Deustua et al., J. Chem. Phys. 150,… read more here.
Keywords: motion coupled; coupled cluster; semi stochastic; equation motion ... See more keywords
Semiconductor color-center structure and excitation spectra: Equation-of-motion coupled-cluster description of vacancy and transition-metal defect photoluminescence
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DOI: 10.1103/physrevb.97.115108
Abstract: Valence excitation spectra are computed for all deep-center silicon-vacancy defect types in 3C, 4H, and 6H silicon carbide (SiC) and comparisons are made with literature photoluminescence measurements. Nuclear geometries surrounding the defect centers are optimized… read more here.
Keywords: motion coupled; center; excitation spectra; excitation ... See more keywords