Convergence study of isogeometric analysis based on Bezier extraction in electronic structure calculations

0489342 - FZÚ 2019 RIV US eng J - Journal Article
Cimrman, R. - Novák, Matyáš - Kolman, Radek - Tůma, Miroslav - Plešek, Jiří - Vackář, Jiří
Convergence study of isogeometric analysis based on Bezier extraction in electronic structure calculations.
Applied Mathematics and Computation. Roč. 319, Feb (2018), s. 138-152. ISSN 0096-3003. E-ISSN 1873-5649
R&D Projects: GA ČR GA17-12925S; GA ČR(CZ) GAP108/11/0853; GA MŠMT(CZ) EF15_003/0000493
Institutional support: RVO:68378271 ; RVO:61388998 ; RVO:67985807
Keywords : electronic structure calculation * 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: 3.092, year: 2018

A new method for non-periodic electronic structures based on the density functional theory, environment-reflecting pseudopotentials and the isogeometric analysis with Bézier extraction, ensuring continuity for all quantities up to the second derivative. The approach is especially suitable for calculating the total energy derivatives and for molecular-dynamics simulations. Its main assets are the universal basis with the excellent convergence control and the capability to calculate precisely the non-periodic structures even lacking in charge neutrality.
Permanent Link: http://hdl.handle.net/11104/0283780