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

DOI10.1016/j.jcp.2015.12.012zbMath1352.65005OpenAlexW2196105965WikidataQ60146765 ScholiaQ60146765MaRDI QIDQ729403

Martin Vohralík, Eric Cancès, Benjamin Stamm, Geneviève Dusson, Yvon Maday

Publication date: 20 December 2016

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.jcp.2015.12.012

zbMATH Keywords

perturbation methodnonlinear eigenvalue problemdensity-functional theorypost-processingplanewave approximation

Mathematics Subject Classification ID

Numerical methods for integral transforms (65R10) Numerical summation of series (65B10)

Related Items (6)

Energy-adaptive Riemannian optimization on the Stiefel manifold ⋮ Analysis of the Feshbach–Schur method for the Fourier spectral discretizations of Schrödinger operators ⋮ An overview of \textit{a posteriori} error estimation and post-processing methods for nonlinear eigenvalue problems ⋮ Mathematical methods in quantum chemistry. Abstracts from the workshop held March 18--24, 2018 ⋮ Discretization error cancellation in the plane-wave approximation of periodic Hamiltonians with Coulomb singularities ⋮ An Adaptive Planewave Method for Electronic Structure Calculations

Uses Software

• KSSOLV

Cites Work

• Numerical analysis of the planewave discretization of some orbital-free and Kohn-Sham models
• A mathematical perspective on density functional perturbation theory
• KSSOLV—a MATLAB toolbox for solving the Kohn-Sham equations
• Unnamed Item
• Unnamed Item
• Unnamed Item

This page was built for publication: A perturbation-method-based post-processing for the planewave discretization of Kohn-Sham models