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.

*ES was supported by the US NSF OAC SSI program, via awards No. 1931258 and No. 1931328. YG, PH, GKC were supported by the US NSF OAC SSI program, award No. 1931258. PH was also supported by a NSF Graduate Research Fel- lowship via grant DGE-1745301 and an ARCS Foundation Award. The work made use of the Extreme Science and Engineering Discovery Environment (XSEDE), which is sup- ported by US National Science Foundation grant number ACI-1548562. We use XSEDE to employ Stampede2 at the Texas Advanced Computing Center (TACC) through allocation TG-CCR180006.

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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