 |
Journal articles
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.
Cited literature [15 references]
https://hal.sorbonne-universite.fr/hal-01140818
Contributor : Geneviève Dusson <>
Submitted on : Thursday, October 15, 2015 - 1:34:47 PM
Last modification on : Tuesday, December 8, 2020 - 3:37:00 AM
Long-term archiving on: : Thursday, April 27, 2017 - 4:43:37 AM
Contributor : Geneviève Dusson <>
Submitted on : Thursday, October 15, 2015 - 1:34:47 PM
Last modification on : Tuesday, December 8, 2020 - 3:37:00 AM
Long-term archiving on: : Thursday, April 27, 2017 - 4:43:37 AM
File
PerturbationDFT_revised.pdf
Files produced by the author(s)