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physics.chem-ph2021★ 45 cited
Implementation of relativistic coupled cluster theory for massively parallel GPU-accelerated computing architectures
Johann V. Pototschnig, Anastasios Papadopoulos, Dmitry I. Lyakh +5
In this paper, we report a reimplementation of the core algorithms of relativistic coupled cluster theory aimed at modern heterogeneous high-performance computational infrastructur…
physics.chem-ph2017★ 2 cited
Efficient Electronic Structure Theory via Hierarchical Scale-Adaptive Coupled-Cluster Formalism: I. Theory and Computational Complexity Analysis
Dmitry I. Lyakh
A novel reduced-scaling, general-order coupled-cluster approach is formulated by exploiting hierarchical representations of many-body tensors, combined with the recently suggested…