Combining multigrid and wavelet ideas to construct more efficient multiscale algorithms for the solution of Poisson's equation

Stefan Goedecker (1) , Claire Chauvin (2, 1, 3)

1 LSIM - Laboratory of Atomistic Simulation
2 IDOPT - System identification and optimization in physics and environment
3 TOSCA - Simuler et calibrer des modèles stochastiques

It is shown how various ideas that are well established for the solution of Poisson's equation using plane wave and multigrid methods, can be combined with wavelet concepts. The combination of wavelet concepts and multigrid techniques turns out to be particularly fruitful. We propose a modified multigrid V cycle scheme that is not only much simpler, but also more efficient than the standard V cycle. Whereas in the traditional V cycle the residue is passed to the coarser grid levels, this new scheme does not require the calculation of a residue. Instead it works with copies of the charge density on the different grid levels that were obtained from the underlying charge density on the finest grid by wavelet transformations. This scheme is not limited to the pure wavelet setting, where it is faster than the preconditioned conjugate gradient method, but equally well applicable for finite difference discretizations.

Mots clés: Multigrid; wavelets; preconditioning; Laplace equation; restriction; prolongation

Domaines: Analyse numérique [math.NA]; Physique Quantique [quant-ph]

Stefan Goedecker, Claire Chauvin. Combining multigrid and wavelet ideas to construct more efficient multiscale algorithms for the solution of Poisson's equation. Journal of Theoretical and Computational Chemistry, 2003, 2 (2), pp.483-495. ⟨10.1142/S021963360300063X⟩. ⟨hal-00450034⟩