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Python-based finite element code used as a universal and modular tool for electronic structure calculation

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    0399701 - ÚI 2014 RIV US eng C - Conference Paper (international conference)
    Cimrman, R. - Tůma, Miroslav - Novák, M. - Čertík, O. - Plešek, Jiří - Vackář, Jiří
    Python-based finite element code used as a universal and modular tool for electronic structure calculation.
    11th International Conference of Numerical Analysis and Applied Mathematics ICNAAM 2013. New York: AIP Publishing LLC, 2013 - (Simos, T.; Psihoyios, G.; Tsitouras, C.), s. 1532-1535. AIP Conference Proceedings, 1558. ISBN 978-0-7354-1184-5. ISSN 1551-7616.
    [ICNAAM 2013. International Conference on Numerical Analysis and Applied Mathematics /11./. Rhodes (GR), 21.09.2013-27.09.2013]
    R&D Projects: GA ČR(CZ) GAP108/11/0853; GA ČR GA101/09/1630
    Institutional support: RVO:67985807 ; RVO:68378271 ; RVO:61388998
    Keywords : DFT * electronic structure * FEM * Python
    Subject RIV: IN - Informatics, Computer Science; BE - Theoretical Physics (FZU-D); BE - Theoretical Physics (UT-L)

    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.
    Permanent Link: http://hdl.handle.net/11104/0226944

     
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