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cond-mat.mtrl-sci2019★ 51 cited
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…
cond-mat.stat-mech2019
Time-dependent coupled cluster theory on the Keldysh contour for non-equilibrium systems
Alec F. White, Garnet Kin-Lic Chan
We leverage the Keldysh formalism to extend our implementation of finite temperature coupled cluster theory [\textit{J. Chem. Theory Comput.} 2018, \textit{14}, 5690-5700] to therm…