Python-based finite element code used as a universal and modular tool for electronic structure calculation
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F13%3A00399701" target="_blank" >RIV/68378271:_____/13:00399701 - isvavai.cz</a>
Alternative codes found
RIV/67985807:_____/13:00399701 RIV/61388998:_____/13:00399701 RIV/49777513:23640/13:43920532
Result on the web
<a href="http://dx.doi.org/10.1063/1.4825815" target="_blank" >http://dx.doi.org/10.1063/1.4825815</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.4825815" target="_blank" >10.1063/1.4825815</a>
Alternative languages
Result language
angličtina
Original language name
Python-based finite element code used as a universal and modular tool for electronic structure calculation
Original language 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 metho
Czech name
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Czech description
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Classification
Type
D - Article in proceedings
CEP classification
BE - Theoretical physics
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Article name in the collection
11th International Conference of Numerical Analysis and Applied Mathematics ICNAAM 2013
ISBN
978-0-7354-1184-5
ISSN
1551-7616
e-ISSN
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Number of pages
4
Pages from-to
1532-1535
Publisher name
AIP Publishing LLC
Place of publication
New York
Event location
Rhodes
Event date
Sep 21, 2013
Type of event by nationality
WRD - Celosvětová akce
UT code for WoS article
000331472800362