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20192026
most citedA periodic equation-of-motion coupled-cluster implementation applied to -centers in alkaline earth oxides

43 citations · 151 across the 11 of their papers we have counts for

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Showing 2020 · cond-mat.mtrl-sciShow all

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cond-mat.mtrl-sci2020★ 43 cited

A periodic equation-of-motion coupled-cluster implementation applied to -centers in alkaline earth oxides

Alejandro Gallo, Felix Hummel, Andreas Irmler +1

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 implemen…