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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 by Shen, Tonghao; Zhang, Igor Ying; Scheffler, Matthias is a scholarly article available to read on EtoBox.

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

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 referen

Author

Shen, Tonghao; Zhang, Igor Ying; Scheffler, Matthias

Published

2018

Language

EN