Title :

Implementation of relativistic coupled cluster theory for massively parallel GPU-accelerated computing architectures

Author(s) :

Pototschnig, Johann V. [Auteur correspondant]
Papadopoulos, Anastasios [Auteur correspondant]
Lyakh, Dmitry I. [Auteur]
Repisky, Michal [Auteur]
Halbert, Loïc [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Severo Pereira Gomes, Andre [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Jensen, Hans Jørgen Aa. [Auteur correspondant]
University of Southern Denmark [SDU]
Visscher, Lucas [Auteur correspondant]

Journal title :

Journal of Chemical Theory and Computation

Pages :

5509--5529

Publisher :

American Chemical Society

Publication date :

2021-08-09

ISSN :

1549-9618

HAL domain(s) :

Chimie/Chimie théorique et/ou physique
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]

English abstract : [en]

In this paper, we report a reimplementation of the core algorithms of relativistic coupled cluster theory aimed at modern heterogeneous high-performance computational infrastructures. The code is designed for efficient ...
Show more >In this paper, we report a reimplementation of the core algorithms of relativistic coupled cluster theory aimed at modern heterogeneous high-performance computational infrastructures. The code is designed for efficient 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 electronic structure are included from the outset. In the current work, we thereby focus on exact 2-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 starting point, but 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.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

ANR Project :

Physiques et Chimie de l'Environnement Atmosphérique
Calcul de la diffusion inélastique résonante de rayons X pour toute la classification périodique
ULNE

Collections :

• Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM) - UMR 8523

Source :

Harvested from HAL