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A periodic equation-of-motion coupled-cluster implementation applied to F-centers in alkaline earth oxides
[article]
2020
arXiv
pre-print
We present an implementation of equation of motion coupled-cluster singles and doubles (EOM-CCSD) theory using periodic boundary conditions and a plane wave basis set. Our implementation of EOM-CCSD theory is applied to study F-centers in alkaline earth oxides employing a periodic supercell approach. The convergence of calculated electronic excitation energies for neutral color centers in MgO, CaO and SrO crystals with respect to orbital basis set and system size is explored. We discuss
arXiv:2010.15071v1
fatcat:4i2vbstiqjcn3mm5b2lc3ut42m