Mixing algorithms for fixed-point iterations in self-consistent electronic structure calculations

Novák, Matyáš; Cimrman, Robert; Lukeš, Vladimír; Rohan, Eduard; Vackář, Jiří

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DC Field	Value	Language
dc.contributor.author	Novák, Matyáš
dc.contributor.author	Cimrman, Robert
dc.contributor.author	Lukeš, Vladimír
dc.contributor.author	Rohan, Eduard
dc.contributor.author	Vackář, Jiří
dc.date.accessioned	2019-06-03T10:00:17Z	-
dc.date.available	2019-06-03T10:00:17Z	-
dc.date.issued	2018
dc.identifier.citation	NOVÁK, M., CIMRMAN, R., LUKEŠ, V., ROHAN, E., VACKÁŘ, J. Mixing algorithms for fixed-point iterations in self-consistent electronic structure calculations. In: Proceedings of engineering mechanics 2018. Prague: Institute of Theoretical and Applied Mechanics of the Czech Academy of Sciences, 2018. s. 613-616. ISBN 978-80-86246-88-8 , ISSN 1805-8248.	en
dc.identifier.isbn	978-80-86246-88-8
dc.identifier.issn	1805-8248
dc.identifier.uri	http://hdl.handle.net/11025/34752
dc.description.abstract	V článku je diskutována konvergence mixovacích algoritmů pro hledání pevného bodu v samo-konzistentních výpočtech elektronových struktur, a to jak standarních, tak navržených autory.	cs
dc.format	4 s.	cs
dc.format.mimetype	application/pdf
dc.language.iso	en	en
dc.publisher	Institute of Theoretical and Applied Mechanics of the Czech Academy of Sciences	en
dc.relation.ispartofseries	Proceedings Of Engineering Mechanics 2018	en
dc.rights	© Institute of Theoretical and Applied Mechanics of the Czech Academy of Sciences	en
dc.subject	hledání pevného bodu mixováním	cs
dc.subject	metoda konečných prvků	cs
dc.subject	elektronová struktura	cs
dc.subject	teorie funkcionálů hustoty	cs
dc.title	Mixing algorithms for fixed-point iterations in self-consistent electronic structure calculations	en
dc.title.alternative	Mixovací algoritmy pro hledání pevného bodu v samo-konzistentních výpočtech elektronových struktur	cs
dc.type	konferenční příspěvek	cs
dc.type	conferenceObject	en
dc.rights.access	openAccess	en
dc.type.version	publishedVersion	en
dc.description.abstract-translated	In ab-initio calculations of electronic structure and material properties within the density-functional theory (DFT) framework, a self-consistent stationary state of a many-electron system is sought by a fixed-point iteration of Kohn-Sham equations, the so called DFT loop. One of the key components needed for fast convergence is to apply a suitable mixing of new and previous states in the DFT loop. We discuss performance of the standard Anderson/Pulay class mixing algorithms as well as a newly proposed adaptable hybrid scheme that combines those approaches so as to accelerate the convergence. The scheme is used within our computer implementation of a new robust ab-initio real-space code based on (i) density functional theory, (ii) finite element method and (iii) environment-reflecting pseudopotentials.	en
dc.subject.translated	fixed-point mixing	en
dc.subject.translated	finite element method	en
dc.subject.translated	electronic structure	en
dc.subject.translated	density functional theory	en
dc.identifier.doi	10.21495/91-8-613
dc.type.status	Peer-reviewed	en
dc.identifier.document-number	465489800153
dc.identifier.obd	43926104
dc.project.ID	GA17-12925S/Pevnost materiálů a strojních součástí na bázi železa: Víceškálový přístup	cs
dc.project.ID	EF15_003/0000358/Výpočetní a experimentální design pokročilých materiálů s novými funkcionalitami	cs
Appears in Collections:	Konferenční příspěvky / Conference papers (RAM) OBD

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