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most citedIntroducing GPU-acceleration into the Python-based Simulations of Chemistry Framework

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cond-mat.mtrl-sci2019

Electronic structure of bulk manganese oxide and nickel oxide from coupled cluster theory

Yang Gao, Qiming Sun, Jason M. Yu +5

We describe the ground- and excited-state electronic structure of bulk MnO and NiO, two prototypical correlated electron materials, using coupled cluster theory with single and dou…