Isogeometric analysis in electronic structure calculations

0499536 - FZÚ 2019 RIV NL eng J - Journal Article
Cimrman, R. - Novák, Matyáš - Kolman, Radek - Tůma, Miroslav - Vackář, Jiří
Isogeometric analysis in electronic structure calculations.
Mathematics and Computers in Simulation. Roč. 145, Mar (2018), s. 125-135. ISSN 0378-4754. E-ISSN 1872-7166
R&D Projects: GA ČR(CZ) GAP108/11/0853; GA ČR(CZ) GAP101/12/2315; GA ČR GA17-12925S
Institutional support: RVO:68378271 ; RVO:61388998 ; RVO:67985807
Keywords : electronic structure * Density functional theory * finite element method * isogeometric analysis
OECD category: Condensed matter physics (including formerly solid state physics, supercond.); Materials engineering (UT-L); Applied mathematics (UIVT-O)
Impact factor: 1.409, year: 2018

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 B ́ezier 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.

Permanent Link: http://hdl.handle.net/11104/0291742