Name
Title | ||
|---|---|---|
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. |
Year | DOI | Venue |
|---|---|---|
2016 | 10.1016/j.jcp.2015.12.012 | Journal of Computational Physics |
Keywords | Field | DocType |
Density-functional theory,Perturbation method,Planewave approximation,Nonlinear eigenvalue problem,Post-processing | Convergence (routing),Exact solutions in general relativity,Discretization,Residual,Mathematical optimization,Eigenfunction,Mathematical analysis,Rate of convergence,Mathematics,Eigenvalues and eigenvectors,Computation | Journal |
Volume | Issue | ISSN |
307 | C | 0021-9991 |
Citations | PageRank | References |
0 | 0.34 | 1 |
Authors | ||
5 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Eric Cancès | 1 | 43 | 10.31 |
| Geneviève Dusson | 2 | 0 | 0.34 |
| Yvon Maday | 3 | 175 | 31.69 |
| B. Stamm | 4 | 56 | 10.12 |
| Martin Vohralík | 5 | 42 | 5.89 |