Finite element approach for density functional theory calculations on locally-refined meshes

DOI10.1016/J.JCP.2006.10.013zbMath1132.65106OpenAlexW1983881082MaRDI QIDQ882089

Richard D. Hornung, Andrew M. Wissink, Jean-Luc Fattebert

Publication date: 23 May 2007

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://digital.library.unt.edu/ark:/67531/metadc900455/

zbMATH Keywords

finite element methodmultigridPoisson problemKohn-Sham equationscomposite meshfast adaptive composite preconditioner

Mathematics Subject Classification ID

Multigrid methods; domain decomposition for boundary value problems involving PDEs (65N55) KdV equations (Korteweg-de Vries equations) (35Q53) Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) Iterative numerical methods for linear systems (65F10) Laplace operator, Helmholtz equation (reduced wave equation), Poisson equation (35J05) Mesh generation, refinement, and adaptive methods for boundary value problems involving PDEs (65N50)

Related Items (15)

Higher-Order Finite Element Methods for Kohn-Sham Density Functional Theory ⋮ A finite element recovery approach to eigenvalue approximations with applications to electronic structure calculations ⋮ Accelerated block preconditioned gradient method for large scale wave functions calculations in density functional theory ⋮ On the adaptive finite element analysis of the Kohn-Sham equations: methods, algorithms, and implementation ⋮ Variationally consistent Hellmann-Feynman forces in the finite element formulation of Kohn-Sham density functional theory ⋮ A Kohn-Sham equation solver based on hexahedral finite elements ⋮ Tensor decompositions for the bubbles and cube numerical framework ⋮ Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. I: Total energy calculation ⋮ An \(h\)-adaptive finite element solver for the calculations of the electronic structures ⋮ A symmetry-based decomposition approach to eigenvalue problems ⋮ Radial and three-dimensional nonlocal pseudopotential calculations in gradient-corrected Kohn-Sham density functional theory based on higher-order finite element methods ⋮ A \(p\)-version two level spline method for 2D Navier-Stokes equations ⋮ Real-time adaptive finite element solution of time-dependent Kohn-Sham equation ⋮ NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations ⋮ Adaptive Finite Element Approximations for Kohn--Sham Models

Uses Software

• hypre
• SAMRAI

Cites Work

• Finite difference schemes and block Rayleigh quotient iteration for electronic structure calculations on composite grids
• The Fast Adaptive Composite Grid (FAC) Method for Elliptic Equations
• Managing application complexity in the SAMRAI object‐oriented framework
• Multigrid techniques for finite elements on locally refined meshes
• Preconditioning Complicated Finite Elements by Simple Finite Elements
• Iterative Procedures for Nonlinear Integral Equations
• Forces in Molecules
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