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Accelerating NWChem Coupled Cluster Through Dataflow-Based Execution
[chapter]
2016
Lecture Notes in Computer Science
Numerical techniques used for describing many-body systems, such as the Coupled Cluster methods (CC) of the quantum chemistry package NWChem, are of extreme interest to the computational chemistry community in fields such as catalytic reactions, solar energy, and bio-mass conversion. In spite of their importance, many of these computationally intensive algorithms have traditionally been thought of in a fairly linear fashion, or are parallelised in coarse chunks. In this paper, we present our
doi:10.1007/978-3-319-32149-3_35
fatcat:6bwtlgnw3nb5pjaanvikxs4y6q