most citedMassive-parallel Implementation of the Resolution-of-Identity Coupled-cluster Approaches in the Numeric Atom-centered Orbital Framework for Molecular Systems

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Massive-parallel Implementation of the Resolution-of-Identity Coupled-cluster Approaches in the Numeric Atom-centered Orbital Framework for Molecular Systems

Tonghao Shen, Igor Ying Zhang, Matthias Scheffler

We present a massive-parallel implementation of the resolution-of-identity (RI) coupled-cluster approach that includes single, double and perturbatively triple excitations, namely…