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Direct minimization and acceleration of electronic structure calculations

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.advisor Eirola, Timo, Prof.
dc.contributor.author Baarman, Kurt
dc.date.accessioned 2012-08-06T06:51:31Z
dc.date.available 2012-08-06T06:51:31Z
dc.date.issued 2012
dc.identifier.isbn 978-952-60-4722-5 (electronic)
dc.identifier.isbn 978-952-60-4721-8 (printed)
dc.identifier.issn 1799-4942 (electronic)
dc.identifier.issn 1799-4934 (printed)
dc.identifier.issn 1799-4934 (ISSN-L)
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/4423
dc.description.abstract This dissertation investigates numerical methods for direct minimization and acceleration of electronic structure calculations. The focus is on methods for Kohn-Sham density functional theory and its extension to fractionally occupied electronic orbitals. The methods are derived in the setting of an abstract discretization of the electronic structure problem and then numerically verified. Verification is accomplished with genuine electronic structure codes or for a model problem capturing the nonlinearity originating from electron-electron interactions. The dissertation demonstrates that the quasi-Newton method is a fast and robust accelerator for the self consistent Kohn-Sham equations and that intrinsic inclusion of the geometric constraints improve the rate of convergence for direct minimization methods. It is also shown that ensemble density functional theory enables convergence of metallic systems without enforced broadening of the Fermi level. Furthermore, simultaneous updates of the electronic orbitals and occupation numbers are shown to reduced the number of iterations necessary for convergence of ensemble density functional theory. en
dc.description.abstract Denna avhandling undersöker numeriska metoder för direkt optimering och acceleration av elektronstruktursberäkningar med tyngdpunkt på Kohn-Shams täthetsfunktionalteori samt utvidgad täthetsfunktionalteori. Metoderna härleds för en diskretiserad abstrakt elektronstruktursmodell och verifieras numeriskt. Verifikationen utförs med ett autentisk täthetsfunktionalprogram eller för ett modellproblem som återger svårigheter vilka förekommer i elektronstruktursberäkningar. Avhandlingen visar att sekantmetoder kan användas framgångsrikt för att söka en konsistent lösning till Kohn-Shams ekvationer samt att inbyggt beaktande av geometriska villkor minskar mängden iterationer som krävs vid direkt optimering av systemets totala energi. Vidare demonstreras att utvidgad täthetsfunktionalteori möjliggör beräkning av metalliska system utan att en fiktiv temperatur behöver införas och att samtidig uppdatering av elektronskal och skalens ockupationstal förbättrar konvergens i jämförelse med sekventiell uppdatering. sv
dc.format.extent 108
dc.format.mimetype application/pdf
dc.language.iso en en
dc.publisher Aalto University en
dc.publisher Aalto-yliopisto fi
dc.relation.ispartofseries Aalto University publication series DOCTORAL DISSERTATIONS en
dc.relation.ispartofseries 99/2012
dc.relation.haspart [Publication 1]: K. Baarman, T. Eirola, and V. Havu. Robust acceleration of self-consistent field calculations for density functional theory. The Journal of Chemical Physics, 134, 134109; doi:10.1063/1.3574836, April 2011. © 2011 American Institute of Physics (AIP). By permission.
dc.relation.haspart [Publication 2]: K. Baarman and J. VandeVondele. A comparison of accelerators for direct energy minimization in electronic structure calculations. The Journal of Chemical Physics, 134, 244104; doi:10.1063/1.3603445, June 2011. © 2011 American Institute of Physics (AIP). By permission.
dc.relation.haspart [Publication 3]: K. Baarman, T. Eirola, and V. Havu. Direct minimization of electronic structure calculations with Householder reflections. arXiv:1204.1204, 16 pages, April 2012. © 2012 by authors.
dc.relation.haspart [Publication 4]: K. Baarman, V. Havu, and T. Eirola. Direct minimization for ensemble electronic structure calculations. arXiv:1204.1205, 20 pages, April 2012. © 2012 by authors.
dc.subject.other Mathematics en
dc.title Direct minimization and acceleration of electronic structure calculations en
dc.type G5 Artikkeliväitöskirja fi
dc.contributor.school Perustieteiden korkeakoulu fi
dc.contributor.school School of Science en
dc.contributor.department Matematiikan ja systeemianalyysin laitos fi
dc.contributor.department Department of Mathematics and Systems Analysis en
dc.subject.keyword electronic structure calculation en
dc.subject.keyword acceleration en
dc.subject.keyword direct minimization en
dc.subject.keyword density functional theory en
dc.subject.keyword ensemble density functional theory en
dc.subject.keyword Stiefel manifold en
dc.subject.keyword elektronstrukturberäkning sv
dc.subject.keyword acceleration sv
dc.subject.keyword direkt minimering sv
dc.subject.keyword Stiefelmångfald sv
dc.subject.keyword täthetsfunktionalteori sv
dc.identifier.urn URN:ISBN:978-952-60-4722-5
dc.type.dcmitype text en
dc.type.ontasot Doctoral dissertation (article-based) en
dc.type.ontasot Väitöskirja (artikkeli) fi
dc.contributor.supervisor Eirola, Timo, Prof.
dc.opn Holmgren, Sverker, Prof., Uppsala University, Sweden
dc.rev Celledoni, Elena, Prof., Norwegian University of Science and Technology, Norway
dc.rev Blum, Volker, Dr., Fritz Haber Institute of the Max Planck Society, Germany
dc.date.defence 2012-08-17


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