Towards High Performance Relativistic Electronic Structure Modelling: The EXP-T Program Package

Alexander V. Oleynichenko*, Andréi Zaitsevskii, Ephraim Eliav

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

27 Scopus citations

Abstract

Modern challenges arising in the fields of theoretical and experimental physics require new powerful tools for high-precision electronic structure modelling; one of the most perspective tools is the relativistic Fock space coupled cluster method (FS-RCC). Here we present a new extensible implementation of the FS-RCC method designed for modern parallel computers. The underlying theoretical model, algorithms and data structures are discussed. The performance and scaling features of the implementation are analyzed. The software developed allows to achieve a completely new level of accuracy for prediction of properties of atoms and molecules containing heavy and superheavy nuclei.

Original languageEnglish
Title of host publicationSupercomputing - 6th Russian Supercomputing Days, RuSCDays 2020, Revised Selected Papers
EditorsVladimir Voevodin, Sergey Sobolev
PublisherSpringer Science and Business Media Deutschland GmbH
Pages375-386
Number of pages12
ISBN (Print)9783030646158
DOIs
StatePublished - 2020
Event6th Russian Supercomputing Days, RuSCDays 2020 - Moscow, Russian Federation
Duration: 21 Sep 202022 Sep 2020

Publication series

NameCommunications in Computer and Information Science
Volume1331
ISSN (Print)1865-0929
ISSN (Electronic)1865-0937

Conference

Conference6th Russian Supercomputing Days, RuSCDays 2020
Country/TerritoryRussian Federation
CityMoscow
Period21/09/2022/09/20

Funding

FundersFunder number
National Research Council Canada
Russian Science Foundation20-13-00225

    Keywords

    • Excited electronic states
    • Heavy element compounds
    • High performance computing
    • Relativistic coupled cluster method

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