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Statements

Subject Item
n2:RIV%2F68378271%3A_____%2F13%3A00399701%21RIV14-GA0-68378271
rdf:type
skos:Concept n12:Vysledek
dcterms: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.
dcterms: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
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
skos:notation
RIV/68378271:_____/13:00399701!RIV14-GA0-68378271
n12:predkladatel
n19:ico%3A68378271
n3:aktivita
n21:I n21:P
n3:aktivity
I, P(GA101/09/1630), P(GAP108/11/0853)
n3:dodaniDat
n9:2014
n3:domaciTvurceVysledku
n17:2487462
n3:druhVysledku
n16:D
n3:duvernostUdaju
n6:S
n3:entitaPredkladatele
n11:predkladatel
n3:idSjednocenehoVysledku
101106
n3:idVysledku
RIV/68378271:_____/13:00399701
n3:jazykVysledku
n20:eng
n3:klicovaSlova
DFT; electronic structure; FEM; Python
n3:klicoveSlovo
n4:electronic%20structure n4:Python n4:FEM n4:DFT
n3:kontrolniKodProRIV
[F90D099A36CF]
n3:mistoKonaniAkce
Rhodes
n3:mistoVydani
New York
n3:nazevZdroje
11th International Conference of Numerical Analysis and Applied Mathematics ICNAAM 2013
n3:obor
n22:BE
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
6
n3:projekt
n5:GA101%2F09%2F1630 n5:GAP108%2F11%2F0853
n3:rokUplatneniVysledku
n9:2013
n3:tvurceVysledku
Plešek, Jiří Čertík, O. Tůma, Miroslav Cimrman, R. Novák, M. Vackář, Jiří
n3:typAkce
n15:WRD
n3:wos
000331472800362
n3:zahajeniAkce
2013-09-21+02:00
s:issn
1551-7616
s:numberOfPages
4
n18:doi
10.1063/1.4825815
n7:hasPublisher
AIP Publishing LLC
n14:isbn
978-0-7354-1184-5