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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.

Presenters

  • Yang Gao

    Caltech

Authors

  • Yang Gao

    Caltech

  • Phillip Helms

    Caltech

  • Edgar Solomonik

    Computer Science, University of Illinois at Urbana-Champaign

  • Garnet Chan

    Caltech, California Institute of Technology