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

Authors: R. Cimrman, Matyáš Novák, Radek Kolman, Miroslav Tůma, Jiří Plešek, Jiří Vackář
Publication year: 2018
Publication type: Článek v odborném periodiku
Periodical: Applied Mathematics and Computation
Projects: Strength of materials and mechanical components based on iron: Multi-scale approach
Nanostructures with transition metals: Towards ab-initio material design
Bibliographic citation: 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. 2018, 319(Feb), 138-152. ISSN 0096-3003. E-ISSN 1873-5649
Dostupné z: doi:10.1016/j.amc.2017.02.023
DOI: 10.1016/j.amc.2017.02.023
ID: 489342

Abstract

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.