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Python-based finite element code used as a universal and modular tool for electronic structure calculation
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SYSNO ASEP 0399701 Document Type C - Proceedings Paper (int. conf.) R&D Document Type Conference Paper Title Python-based finite element code used as a universal and modular tool for electronic structure calculation Author(s) Cimrman, R. (CZ)
Tůma, Miroslav (UIVT-O) SAI, RID, ORCID
Novák, M. (CZ)
Čertík, O. (CZ)
Plešek, Jiří (UT-L) RID, ORCID, SAI
Vackář, Jiří (FZU-D) RID, ORCIDSource Title 11th International Conference of Numerical Analysis and Applied Mathematics ICNAAM 2013. - New York : AIP Publishing LLC, 2013 / Simos T. ; Psihoyios G. ; Tsitouras C. - ISSN 1551-7616 - ISBN 978-0-7354-1184-5 Pages s. 1532-1535 Number of pages 4 s. Publication form Online - E Action ICNAAM 2013. International Conference on Numerical Analysis and Applied Mathematics /11./ Event date 21.09.2013-27.09.2013 VEvent location Rhodes Country GR - Greece Event type WRD Language eng - English Country US - United States Keywords DFT ; electronic structure ; FEM ; Python Subject RIV IN - Informatics, Computer Science Subject RIV - cooperation Institute of Physics - Theoretical Physics
Institute of Thermomechanics - Theoretical PhysicsR&D Projects GAP108/11/0853 GA ČR - Czech Science Foundation (CSF) GA101/09/1630 GA ČR - Czech Science Foundation (CSF) Institutional support UIVT-O - RVO:67985807 ; FZU-D - RVO:68378271 ; UT-L - RVO:61388998 UT WOS 000331472800362 EID SCOPUS 84887542963 DOI 10.1063/1.4825815 Annotation 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. Workplace Institute of Computer Science Contact Tereza Šírová, sirova@cs.cas.cz, Tel.: 266 053 800 Year of Publishing 2014
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