Efficient Parallelization Scheme for Periodic Coupled Cluster Theory

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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Bulletin of the American Physical Society

APS March Meeting 2021

Volume 66, Number 1

Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA

Session J21: Advances in Computational Physics

Abstract: J21.00013 : Efficient Parallelization Scheme for Periodic Coupled Cluster Theory*

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