Discretization error cancellation in the plane-wave approximation of periodic Hamiltonians with Coulomb singularities
From MaRDI portal
(Redirected from Publication:2316243)
Estimates of eigenvalues in context of PDEs (35P15) Error bounds for boundary value problems involving PDEs (65N15) Numerical methods for eigenvalue problems for boundary value problems involving PDEs (65N25) Spectral, collocation and related methods for boundary value problems involving PDEs (65N35)
Abstract: In solid-state physics, energies of molecular systems are usually computed with a plane-wave discretization of Kohn-Sham equations. A priori estimates of plane-wave convergence for periodic Kohn-Sham calculations with pseudopotentials have been proved , however in most computations in practice, plane-wave cut-offs are not tight enough to target the desired accuracy. It is often advocated that the real quantity of interest is not the value of the energy but of energy differences for different configurations. The computed energy difference is believed to be much more accurate because of `discretization error cancellation', since the sources of numerical errors are essentially the same for different configurations. For periodic linear Hamiltonians with Coulomb potentials, error cancellation can be explained by the universality of the Kato cusp condition. Using weighted Sobolev spaces, Taylor-type expansions of the eigenfunctions are available yielding a precise characterization of this singularity. This then gives an explicit formula of the first order term of the decay of the Fourier coefficients of the eigenfunctions. It enables one to prove that errors on eigenvalue differences are reduced but converge at the same rate as the error on the eigenvalue.
Recommendations
- Discretization error cancellation in electronic structure calculation: toward a quantitative study
- Numerical analysis of the planewave discretization of some orbital-free and Kohn-Sham models
- Comparison of polynomial approximations to speed up planewave-based quantum Monte Carlo calculations
- Convergence Analysis of Planewave Expansion Methods for 2D Schrödinger Operators with Discontinuous Periodic Potentials
- Non-consistent approximations of self-adjoint eigenproblems: application to the supercell method
Cites work
- scientific article; zbMATH DE number 107781 (Why is no real title available?)
- scientific article; zbMATH DE number 3622441 (Why is no real title available?)
- scientific article; zbMATH DE number 496294 (Why is no real title available?)
- scientific article; zbMATH DE number 1081462 (Why is no real title available?)
- A finite element scheme for domains with corners
- A perturbation-method-based post-processing for the planewave discretization of Kohn-Sham models
- Analysis of periodic Schrödinger operators: Regularity and approximation of eigenfunctions
- Asymptotic regularity of solutions to Hartree-Fock equations with Coulomb potential
- Discretization error cancellation in electronic structure calculation: toward a quantitative study
- Finite Element-Galerkin Approximation of the Eigenvalues and Eigenvectors of Selfadjoint Problems
- Numerical analysis of augmented plane wave methods for full-potential electronic structure calculations
- Numerical analysis of finite dimensional approximations of Kohn-Sham models
- Numerical analysis of the planewave discretization of some orbital-free and Kohn-Sham models
- On the eigenfunctions of many-particle systems in quantum mechanics
- Pseudo-differential operators, singularities, applications
Cited in
(5)- Practical error bounds for properties in plane-wave electronic structure calculations
- Unified analysis of finite-size error for periodic Hartree-Fock and second order Møller-Plesset perturbation theory
- Discretization error cancellation in electronic structure calculation: toward a quantitative study
- Numerical analysis of the planewave discretization of some orbital-free and Kohn-Sham models
- A perturbation-method-based post-processing for the planewave discretization of Kohn-Sham models
This page was built for publication: Discretization error cancellation in the plane-wave approximation of periodic Hamiltonians with Coulomb singularities
Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q2316243)
