A perturbation-method-based post-processing for the planewave discretization of Kohn–Sham models - Sorbonne Université Access content directly
Preprints, Working Papers, ... Year : 2015

A perturbation-method-based post-processing for the planewave discretization of Kohn–Sham models

Abstract

In this article, we propose a post-processing of the planewave solution of the Kohn–Sham LDA model with pseudopotentials. This post-processing is based upon the fact that the exact solution can be interpreted as a perturbation of the approximate solution, allowing us to compute corrections for both the eigenfunctions and the eigenvalues of the problem in order to increase the accuracy. Indeed, this post-processing only requires the computation of the residual of the solution on a finer grid so that the additional computational cost is negligible compared to the initial cost of the planewave-based method needed to compute the approximate solution. Theoretical estimates certify an increased convergence rate in the asymptotic convergence range. Numerical results confirm the low computational cost of the post-processing and show that this procedure improves the energy accuracy of the solution even in the pre-asymptotic regime which comprises the target accuracy of practitioners.
Fichier principal
Vignette du fichier
PerturbationDFT.pdf (388.04 Ko) Télécharger le fichier
Origin : Files produced by the author(s)

Dates and versions

hal-01140818 , version 1 (09-04-2015)
hal-01140818 , version 2 (15-10-2015)

Identifiers

  • HAL Id : hal-01140818 , version 1

Cite

Eric Cancès, Geneviève Dusson, Yvon Maday, Benjamin Stamm, Martin Vohralík. A perturbation-method-based post-processing for the planewave discretization of Kohn–Sham models. 2015. ⟨hal-01140818v1⟩
782 View
385 Download

Share

Gmail Facebook X LinkedIn More