About: FINITE ELEMENT CODE IN PYTHON AS A UNIVERSAL AND MODULAR TOOL APPLIED TO KOHN-SHAM EQUATIONS

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	We describe the open source finite element package SfePy (Simple Finite Elements in Python, http://sfepy.org) and its application to ab-initio calculations of electronic states within the density-functional framework. Our computer implementation is 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 pseudopotentials, and applicability not restricted to electrically neutral periodic environment. We present also numerical examples illustrating the outputs of the method. We describe the open source finite element package SfePy (Simple Finite Elements in Python, http://sfepy.org) and its application to ab-initio calculations of electronic states within the density-functional framework. Our computer implementation is 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 pseudopotentials, and applicability not restricted to electrically neutral periodic environment. We present also numerical examples illustrating the outputs of the method. (en)
Title	FINITE ELEMENT CODE IN PYTHON AS A UNIVERSAL AND MODULAR TOOL APPLIED TO KOHN-SHAM EQUATIONS FINITE ELEMENT CODE IN PYTHON AS A UNIVERSAL AND MODULAR TOOL APPLIED TO KOHN-SHAM EQUATIONS (en)
skos:prefLabel	FINITE ELEMENT CODE IN PYTHON AS A UNIVERSAL AND MODULAR TOOL APPLIED TO KOHN-SHAM EQUATIONS FINITE ELEMENT CODE IN PYTHON AS A UNIVERSAL AND MODULAR TOOL APPLIED TO KOHN-SHAM EQUATIONS (en)
skos:notation	RIV/49777513:23520/12:43917368!RIV13-GA0-23520___
http://linked.open...avai/predkladatel	Fakulta aplikovaných věd
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(GAP101/12/2315), P(GAP108/11/0853)
http://linked.open...vai/riv/dodaniDat	2013
http://linked.open...aciTvurceVysledku	Rohan, Eduard
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	Západočeská univerzita v Plzni / Fakulta aplikovaných věd
http://linked.open...dnocenehoVysledku	136615
http://linked.open...ai/riv/idVysledku	RIV/49777513:23520/12:43917368
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Python; FEM; electronic structure; DFT (en)
http://linked.open.../riv/klicoveSlovo	electronic structure Python FEM DFT
http://linked.open...ontrolniKodProRIV	[930D6E5BA77C]
http://linked.open...v/mistoKonaniAkce	Vídeň
http://linked.open...i/riv/mistoVydani	Vídeň
http://linked.open...i/riv/nazevZdroje	ECCOMAS 2012 : Congress CD-ROM Proceedings
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	6 (xsd:int)
http://linked.open...vavai/riv/projekt	Nanostructures with transition metals: Towards ab-initio material design Modelling of acoustic wave propagation in strongly heterogeneous media; multi-scale numerical and analytical approaches
http://linked.open...UplatneniVysledku	2012
http://linked.open...iv/tvurceVysledku	Rohan, Eduard Cimrman, Robert Tůma, Miroslav Novák, Matyáš Vackář, Jiří Čertík, Ondřej
http://linked.open...vavai/riv/typAkce	WRD - Světová
http://linked.open.../riv/zahajeniAkce	2012-09-12 (xsd:date)
number of pages	10 (xsd:int)
http://purl.org/ne...btex#hasPublisher	Vienna University of Technology
https://schema.org/isbn	978-3-9502481-9-7
http://localhost/t...ganizacniJednotka	23520
is http://linked.open...avai/riv/vysledek of	FINITE ELEMENT CODE IN PYTHON AS A UNIVERSAL AND MODULAR TOOL APPLIED TO KOHN-SHAM EQUATIONS

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