Title: Isogeometrická analýza ve výpočtech elektronových struktur
Isogeometric analysis in electronic structure calculations
Authors: Cimrman, Robert
Novák, Matyáš
Kolman, Radek
Tůma, Miroslav
Vackář, Jiří
Citation: CIMRMAN, R., NOVÁK, M., KOLMAN, R., TŮMA, M., VACKÁŘ, J. Isogeometric analysis in electronic structure calculations. Mathematics and Computers in Simulation, 2018, roč. 145, č. MAR 2018, s. 125-135. ISSN 0378-4754.
Issue Date: 2018
Publisher: Elsevier
Document type: článek
URI: 2-s2.0-84995460902
ISSN: 0378-4754
Keywords: výpočty elektronových struktur;teorie funckionálů hustoty;metoda konečných prvků;isogeometrická analýza
Keywords in different language: Electronic structure calculation;Density functional theory;Finite element method;Isogeometric analysis
Abstract: Článek pojednává o aplikaci isogeometrické analýzy, tj. modifikace metody konečných prvků. založené na splajnech, na výpočty elektronových struktur materiálů, a o implementaci této metody do volně dostupného konečně-prvkového softwaru SfePy, založené na technice Bézierovy extrakce.
Abstract in different language: In electronic structure calculations, various material properties can be obtained by means of computing the total energy of a system as well as derivatives of the total energy w.r.t. atomic positions. The derivatives, also known as Hellman–Feynman forces, require, because of practical computational reasons, the discretized charge density and wave functions having continuous second derivatives in the whole solution domain. We describe an application of isogeometric analysis (IGA), a spline modification of finite element method (FEM), to achieve the required continuity. The novelty of our approach is in employing the technique of Bézier extraction to add the IGA capabilities to our FEM based code for ab initio calculations of electronic states of non-periodic systems within the density-functional framework, built upon the open source finite element package SfePy. We compare FEM and IGA in benchmark problems and several numerical results are presented.
Rights: Plný text není přístupný.
© Elsevier
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