Convergence study of isogeometric analysis based on Bézier extraction in electronic structure calculations
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Publication:2422897
Numerical methods for eigenvalue problems for boundary value problems involving PDEs (65N25) Electromagnetic effects in solid mechanics (74F15) Finite element methods applied to problems in solid mechanics (74S05) Physical optics (78A10) Finite element, Galerkin and related methods applied to problems in optics and electromagnetic theory (78M10)
Abstract: We compare convergence of isogeometric analysis (IGA), a spline modification of finite element method (FEM), with FEM in the context of our real space code for ab-initio electronic structure calculations of non-periodic systems. The convergence is studied on simple sub-problems that appear within the density functional theory approximation to the Schr"odinger equation: the Poisson problem and the generalized eigenvalue problem. We also outline the complete iterative algorithm seeking a fixed point of the charge density of a system of atoms or molecules, and study IGA/FEM convergence on a benchmark problem of nitrogen atom.
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- Isogeometric analysis in electronic structure calculations
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- scientific article; zbMATH DE number 6795157
- Density functional theory calculations using the finite element method
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(13)- Numerical solution for Schrödinger eigenvalue problem using isogeometric analysis on implicit domains
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- BÉZIER BASE EXTENDED ISOGEOMETRIC NUMERICAL METHOD FOR THERMO ELASTIC-PLASTIC ANALYSIS OF CRACK PROPAGATION IN CRACKED PLATE UNDER WELDING RESIDUAL STRESS AND THERMAL LOAD
- scientific article; zbMATH DE number 6795157 (Why is no real title available?)
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