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

Authors: R. Cimrman, Jiří Vackář, M. Novák, O. Čertík, E. Rohan, Miroslav Tůma
Publication year: 2012
Publication type: Konferenční příspěvek (mezinárodní konf.)
Periodical: ECCOMAS 2012 - European Congress on Computational Methods in Applied Sciences and Engineering
Projects: Nanostructures with transition metals: Towards ab-initio material design
Bibliographic citation: 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. In: EBERHARDSTEINER, J., BÖHM, H.J., RAMMERSTORFER, F.G., eds. ECCOMAS 2012 - European Congress on Computational Methods in Applied Sciences and Engineering. Vienna: Vienna University of Technology, 2012, S. 5212-5221. ISBN 9783950353709.
ID: 397015

Abstract

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.