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

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 implementat...

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Bibliographic Details
Published inarXiv.org
Main Authors Oleynichenko, Alexander V, Zaitsevskii, Andréi, Eliav, Ephraim
Format Paper Journal Article
LanguageEnglish
Published Ithaca Cornell University Library, arXiv.org 07.04.2020
Subjects
Algorithms
Computer simulation
Data structures
Electronic structure
Modelling
Parallel computers
Physics - Atomic Physics
Physics - Computational Physics
Physics - Quantum Physics
Relativistic effects
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Summary: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.
ISSN:2331-8422
DOI:10.48550/arxiv.2004.03682