Isogeometric analysis in electronic structure calculations
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Publication:1997004
Numerical optimization and variational techniques (65K10) Numerical computation using splines (65D07) NLS equations (nonlinear Schrödinger equations) (35Q55) Numerical methods for eigenvalue problems for boundary value problems involving PDEs (65N25) Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) Computational density functional analysis in statistical mechanics (82M36)
Abstract: 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. We compare FEM and IGA in benchmark problems and several numerical results are presented.
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Cited in
(5)- 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
- Variationally consistent Hellmann-Feynman forces in the finite element formulation of Kohn-Sham density functional theory
- Convergence study of isogeometric analysis based on Bézier extraction in electronic structure calculations
- Numerical solution for Schrödinger eigenvalue problem using isogeometric analysis on implicit domains
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