A Defect Correction Scheme for Finite Element Eigenvalues with Applications to Quantum Chemistry

DOI10.1137/040614013zbMath1104.65323MaRDI QIDQ5470424

Publication date: 30 May 2006

Published in: SIAM Journal on Scientific Computing (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1137/040614013

zbMATH Keywords

eigenvalue; numerical examples; finite element; defect correction; quantum chemistry; Hartree-Fock equation; highly accurate; self-adjoint elliptic eigenvalues

Mathematics Subject Classification ID

35P15: Estimates of eigenvalues in context of PDEs

65N15: Error bounds for boundary value problems involving PDEs

81Q05: Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics

65N30: Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs

65N50: Mesh generation, refinement, and adaptive methods for boundary value problems involving PDEs

65N25: Numerical methods for eigenvalue problems for boundary value problems involving PDEs

Related Items

Modified characteristics mixed defect-correction finite element method for the time-dependent Navier–Stokes problems, Adaptive Finite Element Approximations for Kohn--Sham Models, Polynomial preserving recovery on boundary, A singularity-based eigenfunction decomposition for Kohn-Sham equations, A finite element recovery approach to eigenvalue approximations with applications to electronic structure calculations, A Kohn-Sham equation solver based on hexahedral finite elements, Superconvergent two-grid methods for elliptic eigenvalue problems, A defect-correction method for unsteady conduction-convection problems. I: Spatial discretization, A defect-correction mixed finite element method for stationary conduction-convection problems, Second order modified method of characteristics mixed defect-correction finite element method for time dependent Navier-Stokes problems, A defect-correction method for unsteady conduction-convection problems. II: Time discretization, Convergence and optimal complexity of adaptive finite element eigenvalue computations, Generalized Rayleigh quotient and finite element two-grid discretization schemes, Convergence and optimality of adaptive multigrid method for multiple eigenvalue problems, Local averaging based a posteriori finite element error control for quasilinear elliptic problems with application to electrical potential computation, Interpolation Based Local Postprocessing for Adaptive Finite Element Approximations in Electronic Structure Calculations