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Massive-parallel Implementation of the Resolution-of-Identity Coupled-cluster Approaches in the Numeric Atom-centered Orbital Framework for Molecular Systems

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Shen,  Tonghao
Theory, Fritz Haber Institute, Max Planck Society;
Department of Chemistry, Fudan University;

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Zhang,  Igor Ying
Theory, Fritz Haber Institute, Max Planck Society;
Department of Chemistry, Fudan University;
MOE Key Laboratory of Computational Physical Science, Fudan University;

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Scheffler,  Matthias
Theory, Fritz Haber Institute, Max Planck Society;

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1810.08142.pdf
(Preprint), 7MB

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Citation

Shen, T., Zhu, Z., Zhang, I. Y., & Scheffler, M. (2019). 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, 15(9), 4721-4734. doi:10.1021/acs.jctc.8b01294.


Cite as: http://hdl.handle.net/21.11116/0000-0002-6AD4-8
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 an excellent strong scaling 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 (HPC) computational chemistry packages. We also demonstrate that the numerical error due to the use of RI approximation in our RI-CCSD(T) 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 interactions (S22), 11 conformational energies of gaseous cysteine conformers (CYCONF), and 32 isomerization energies (ISO32).