About: Python-based finite element code used as a universal and modular tool for electronic structure calculation

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An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Ab-initio calculations of electronic states within the density-functional framework has been performed by means of the open source finite element package SfePy (Simple Finite Elements in Python, http://sfepy.org). We describe a new robust ab-initio real-space code based on (i) density functional theory, (ii) finite element method and (iii) environment-reflecting pseudopotentials. This approach brings a new quality to solving Kohn-Sham equations, calculating electronic states, total energy, Hellmann-Feynman forces and material properties particularly for non-crystalline, non-periodic structures. The main asset of the above approach is an efficient combination of excellent convergence control of standard, universal basis used in industrially proved finite-element method, high precision of ab-initio environment-reflecting pseudopotentials, and applicability not restricted to electrically neutral periodic environment. We present also numerical examples illustrating the outputs of the method. Ab-initio calculations of electronic states within the density-functional framework has been performed by means of the open source finite element package SfePy (Simple Finite Elements in Python, http://sfepy.org). We describe a new robust ab-initio real-space code based on (i) density functional theory, (ii) finite element method and (iii) environment-reflecting pseudopotentials. This approach brings a new quality to solving Kohn-Sham equations, calculating electronic states, total energy, Hellmann-Feynman forces and material properties particularly for non-crystalline, non-periodic structures. The main asset of the above approach is an efficient combination of excellent convergence control of standard, universal basis used in industrially proved finite-element method, high precision of ab-initio environment-reflecting pseudopotentials, and applicability not restricted to electrically neutral periodic environment. We present also numerical examples illustrating the outputs of the method. (en)
Title	Python-based finite element code used as a universal and modular tool for electronic structure calculation Python-based finite element code used as a universal and modular tool for electronic structure calculation (en)
skos:prefLabel	Python-based finite element code used as a universal and modular tool for electronic structure calculation Python-based finite element code used as a universal and modular tool for electronic structure calculation (en)
skos:notation	RIV/68378271:_____/13:00399701!RIV14-GA0-68378271
http://linked.open...avai/predkladatel	Fyzikální ústav AV ČR, v.v.i.
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(GA101/09/1630), P(GAP108/11/0853)
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Vackář, Jiří
http://linked.open.../riv/druhVysledku	D - Článek ve sborníku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Fyzikální ústav AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	101106
http://linked.open...ai/riv/idVysledku	RIV/68378271:_____/13:00399701
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	DFT; electronic structure; FEM; Python (en)
http://linked.open.../riv/klicoveSlovo	electronic structure Python FEM DFT
http://linked.open...ontrolniKodProRIV	[F90D099A36CF]
http://linked.open...v/mistoKonaniAkce	Rhodes
http://linked.open...i/riv/mistoVydani	New York
http://linked.open...i/riv/nazevZdroje	11th International Conference of Numerical Analysis and Applied Mathematics ICNAAM 2013
http://linked.open...in/vavai/riv/obor	BE
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	6 (xsd:int)
http://linked.open...vavai/riv/projekt	Numerical solution to steady-state and transient wave dispersion in mechanical systems on different scales Nanostructures with transition metals: Towards ab-initio material design
http://linked.open...UplatneniVysledku	2013
http://linked.open...iv/tvurceVysledku	Novák, M. Plešek, Jiří Cimrman, R. Tůma, Miroslav Vackář, Jiří Čertík, O.
http://linked.open...vavai/riv/typAkce	WRD - Světová
http://linked.open...ain/vavai/riv/wos	000331472800362
http://linked.open.../riv/zahajeniAkce	2013-09-21 (xsd:date)
issn	1551-7616
number of pages	4 (xsd:int)
http://bibframe.org/vocab/doi	10.1063/1.4825815
http://purl.org/ne...btex#hasPublisher	AIP Publishing LLC
https://schema.org/isbn	978-0-7354-1184-5

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