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Inverse factorization in electronic structure theory: Analysis and parallelization
Uppsala University, Disciplinary Domain of Science and Technology, Mathematics and Computer Science, Department of Information Technology, Division of Scientific Computing. Uppsala University, Disciplinary Domain of Science and Technology, Mathematics and Computer Science, Department of Information Technology, Computational Science.
2019 (English)Licentiate thesis, comprehensive summary (Other academic)
Abstract [en]

This licentiate thesis is a part of an effort to run large electronic structure calculations in modern computational environments with distributed memory. The ultimate goal is to model materials consisting of millions of atoms at the level of quantum mechanics. In particular, the thesis focuses on different aspects of a computational problem of inverse factorization of Hermitian positive definite matrices. The considered aspects are numerical properties of the algorithms and parallelization. Not only is an efficient and scalable computation of inverse factors necessary in order to be able to run large scale electronic computations based on the Hartree–Fock or Kohn–Sham approaches with the self-consistent field procedure, but it can be applied more generally for preconditioner construction.

Parallelization of algorithms with unknown load and data distributions requires a paradigm shift in programming. In this thesis we also discuss a few parallel programming models with focus on task-based models, and, more specifically, the Chunks and Tasks model.

Place, publisher, year, edition, pages
Uppsala University, 2019.
Series
Information technology licentiate theses: Licentiate theses from the Department of Information Technology, ISSN 1404-5117 ; 2019-002
National Category
Computational Mathematics
Research subject
Scientific Computing
Identifiers
URN: urn:nbn:se:uu:diva-381333OAI: oai:DiVA.org:uu-381333DiVA, id: diva2:1302992
Supervisors
Projects
eSSENCEAvailable from: 2019-05-07 Created: 2019-04-08 Last updated: 2019-05-22Bibliographically approved
List of papers
1. Localized inverse factorization
Open this publication in new window or tab >>Localized inverse factorization
2018 (English)In: Computing Research Repository, no 1812.04919Article in journal (Other academic) Submitted
National Category
Computational Mathematics
Identifiers
urn:nbn:se:uu:diva-381327 (URN)
Projects
eSSENCE
Available from: 2018-12-12 Created: 2019-04-08 Last updated: 2019-09-20Bibliographically approved
2. Parallelization and scalability analysis of inverse factorization using the chunks and tasks programming model
Open this publication in new window or tab >>Parallelization and scalability analysis of inverse factorization using the chunks and tasks programming model
2019 (English)In: Parallel Computing, ISSN 0167-8191, E-ISSN 1872-7336, Vol. 89, article id 102548Article in journal (Refereed) Published
National Category
Computational Mathematics Computer Sciences
Identifiers
urn:nbn:se:uu:diva-381329 (URN)10.1016/j.parco.2019.102548 (DOI)
Projects
eSSENCE
Available from: 2019-09-02 Created: 2019-04-08 Last updated: 2019-09-24Bibliographically approved

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CiteExportLink to record
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Citation style
  • apa
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More styles
Language
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More languages
Output format
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