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Statements

Subject Item
n2:RIV%2F49777513%3A23520%2F12%3A43917368%21RIV13-GA0-23520___
rdf:type
n16:Vysledek skos:Concept
dcterms: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.
dcterms: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
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
skos:notation
RIV/49777513:23520/12:43917368!RIV13-GA0-23520___
n16:predkladatel
n17:orjk%3A23520
n3:aktivita
n11:P
n3:aktivity
P(GAP101/12/2315), P(GAP108/11/0853)
n3:dodaniDat
n14:2013
n3:domaciTvurceVysledku
n4:1351958
n3:druhVysledku
n22:D
n3:duvernostUdaju
n13:S
n3:entitaPredkladatele
n18:predkladatel
n3:idSjednocenehoVysledku
136615
n3:idVysledku
RIV/49777513:23520/12:43917368
n3:jazykVysledku
n5:eng
n3:klicovaSlova
Python; FEM; electronic structure; DFT
n3:klicoveSlovo
n6:DFT n6:electronic%20structure n6:FEM n6:Python
n3:kontrolniKodProRIV
[930D6E5BA77C]
n3:mistoKonaniAkce
Vídeň
n3:mistoVydani
Vídeň
n3:nazevZdroje
ECCOMAS 2012 : Congress CD-ROM Proceedings
n3:obor
n12:CF
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
6
n3:projekt
n9:GAP108%2F11%2F0853 n9:GAP101%2F12%2F2315
n3:rokUplatneniVysledku
n14:2012
n3:tvurceVysledku
Cimrman, Robert Rohan, Eduard Čertík, Ondřej Tůma, Miroslav Vackář, Jiří Novák, Matyáš
n3:typAkce
n20:WRD
n3:zahajeniAkce
2012-09-12+02:00
s:numberOfPages
10
n21:hasPublisher
Vienna University of Technology
n15:isbn
978-3-9502481-9-7
n8:organizacniJednotka
23520