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

DOI10.1016/j.amc.2017.02.023zbMath1426.78032arXiv1512.07156OpenAlexW2262217788MaRDI QIDQ2422897

Robert Cimrman, Jiří Vackář, Matyáš Novák, Radek Kolman, Miroslav Tůma, Jiří Plešek

Publication date: 21 June 2019

Published in: Applied Mathematics and Computation (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1512.07156

zbMATH Keywords

finite element methoddensity functional theoryisogeometric analysiselectronic structure calculation

Mathematics Subject Classification ID

Finite element methods applied to problems in solid mechanics (74S05) Electromagnetic effects in solid mechanics (74F15) Finite element, Galerkin and related methods applied to problems in optics and electromagnetic theory (78M10) Numerical methods for eigenvalue problems for boundary value problems involving PDEs (65N25) Physical optics (78A10)

Related Items

BÉZIER BASE EXTENDED ISOGEOMETRIC NUMERICAL METHOD FOR THERMO ELASTIC-PLASTIC ANALYSIS OF CRACK PROPAGATION IN CRACKED PLATE UNDER WELDING RESIDUAL STRESS AND THERMAL LOAD ⋮ Variationally consistent Hellmann-Feynman forces in the finite element formulation of Kohn-Sham density functional theory ⋮ Numerical solution for Schrödinger eigenvalue problem using isogeometric analysis on implicit domains ⋮ Radial and three-dimensional nonlocal pseudopotential calculations in gradient-corrected Kohn-Sham density functional theory based on higher-order finite element methods ⋮ NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations ⋮ Multiscale finite element calculations in Python using sfepy

Uses Software

• UMFPACK
• PETSc
• mpi4py
• GAUSSIAN
• SfePy
• petsc4py

Cites Work

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