Massive-Parallel Implementation of the Resolution-of-Identity Coupled-Cluster Approaches in the Numeric Atom-Centered Orbital Framework for Molecular Systems

Journal of Chemical Theory and Computation
Tonghao ShenMatthias Scheffler

Abstract

We present a massive-parallel implementation of the resolution of identity (RI) coupled-cluster approach that includes single, double, and perturbatively triple excitations, namely, RI-CCSD(T), in the FHI-aims package for molecular systems. A domain-based distributed-memory algorithm in the MPI/OpenMP hybrid framework has been designed to effectively utilize the memory bandwidth and significantly minimize the interconnect communication, particularly for the tensor contraction in the evaluation of the particle-particle ladder term. Our implementation features a rigorous avoidance of the on-the-fly disk storage and excellent strong scaling of up to 10 000 and more cores. Taking a set of molecules with different sizes, we demonstrate that the parallel performance of our CCSD(T) code is competitive with the CC implementations in state-of-the-art high-performance-computing computational chemistry packages. We also demonstrate that the numerical error due to the use of RI approximation in our RI-CCSD(T) method is negligibly small. Together with the correlation-consistent numeric atom-centered orbital (NAO) basis sets, NAO-VCC-nZ, the method is applied to produce accurate theoretical reference data for 22 bio-oriented weak interaction...Continue Reading

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Citations

Apr 24, 2020·The Journal of Chemical Physics·Giuseppe M J BarcaMark S Gordon
Dec 12, 2020·Chemical Reviews·Justus A CalvinEdward F Valeev
Jan 6, 2021·Journal of Chemical Theory and Computation·László Gyevi-NagyPéter R Nagy
Feb 17, 2021·The Journal of Chemical Physics·Juan Felipe Huan Lew-YeeJorge M Del Campo
Apr 2, 2020·Journal of the American Chemical Society·Sai DuanXin Xu
Nov 28, 2019·Journal of Chemical Theory and Computation·László Gyevi-NagyPéter R Nagy
Jan 23, 2020·Journal of Chemical Theory and Computation·Juan Felipe Huan Lew-YeeJorge M Del Campo

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