Implementation of Relativistic Coupled Cluster Theory for Massively Parallel GPU-Accelerated Computing Architectures

Pototschnig, Johann V.; Papadopoulos, Anastasios; Lyakh, Dmitry I.; Repisky, Michal; Halbert, Loïc; Severo Pereira Gomes, André; Jensen, Hans Jørgen Aa; Visscher, Lucas

doi:10.1021/acs.jctc.1c00260

Title: Implementation of Relativistic Coupled Cluster Theory for Massively Parallel GPU-Accelerated Computing Architectures

Journal Article · 08 August 2021 · Journal of Chemical Theory and Computation

DOI: https://doi.org/10.1021/acs.jctc.1c00260 · OSTI ID:2469832

^[1]; Papadopoulos, Anastasios ^[1]; Lyakh, Dmitry I. ^[2];

^[3]; Halbert, Loïc ^[4];

^[4]; Jensen, Hans Jørgen Aa ^[5];

^[1]

Vrije Univ., Amsterdam (Netherlands)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
UiT The Arctic Univ. of Norway, Tromso (Norway)
Univ. Lille (France); Centre National de la Recherche Scientifique (CNRS) (France)
Univ. of Southern Denmark, Odense (Denmark)

In this paper, we report reimplementation of the core algorithms of relativistic coupled cluster theory aimed at modern heterogeneous high-performance computational infrastructures. The code is designed for parallel execution on many compute nodes with optional GPU coprocessing, accomplished via the new ExaTENSOR back end. The resulting ExaCorr module is primarily intended for calculations of molecules with one or more heavy elements, as relativistic effects on the electronic structure are included from the outset. In the current work, we thereby focus on exact two-component methods and demonstrate the accuracy and performance of the software. The module can be used as a stand-alone program requiring a set of molecular orbital coefficients as the starting point, but it is also interfaced to the DIRAC program that can be used to generate these. We therefore also briefly discuss an improvement of the parallel computing aspects of the relativistic self-consistent field algorithm of the DIRAC program.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 2469832

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 9 Vol. 17; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Implementation of Relativistic Coupled Cluster Theory for Massively Parallel GPU-Accelerated Computing Architectures

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