Efficient Parallelization Scheme for Periodic Coupled Cluster Theory
ORAL
Abstract
We present a novel strategy for tensor contractions in periodic coupled cluster theory. The scheme is based on transformation of irreducible representations and efficiently handles the translational symmetry in periodic wavefunction methods. Preliminary benchmarking results on periodic CCSD and CCSD(T) will be presented.
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Presenters
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Yang Gao
Caltech
Authors
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Yang Gao
Caltech
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Phillip Helms
Caltech
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Edgar Solomonik
Computer Science, University of Illinois at Urbana-Champaign
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Garnet Chan
Caltech, California Institute of Technology