Finite element code in Python as a universal and modular tool applied to Kohn-Sham equations

0397015 - FZÚ 2014 RIV AT eng C - Konferenční příspěvek (zahraniční konf.)
Cimrman, R. - Vackář, Jiří - Novák, M. - Čertík, O. - Rohan, E. - Tůma, Miroslav
Finite element code in Python as a universal and modular tool applied to Kohn-Sham equations.
ECCOMAS 2012 - European Congress on Computational Methods in Applied Sciences and Engineering. Vienna: Vienna University of Technology, 2012 - (Eberhardsteiner, J.; Böhm, H.; Rammerstorfer, F.), s. 5212-5221. ISBN 9783950353709.
[European Congress on Computational Methods in Applied Sciences and Engineering (ECCOMAS 2012) /6./. Vienna (AT), 10.09.2012-14.09.2012]
Grant CEP: GA ČR GA101/09/1630; GA ČR(CZ) GAP108/11/0853
Institucionální podpora: RVO:68378271 ; RVO:67985807
Klíčová slova: electronic structure * density-functional theory * pseudopotentials * molecules * clusters * finite-element method
Kód oboru RIV: BE - Teoretická fyzika; IN - Informatika (UIVT-O)

Describes 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 theory (DFT) framework.
Trvalý link: http://hdl.handle.net/11104/0224667