Numerical analysis of the planewave discretization of some orbital-free and Kohn-Sham models

DOI10.1051/m2an/2011038zbMath1278.82003arXiv1003.1612OpenAlexW2102531437MaRDI QIDQ2846149

Rachida Chakir, Eric Cancès, Yvon Maday

Publication date: 5 September 2013

Published in: ESAIM: Mathematical Modelling and Numerical Analysis (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1003.1612

zbMATH Keywords

approximate solutionsnonlinear eigenvalue problemdensity functional theorya priori error estimatesspectral methodsmolecular simulationselectronic structure calculationKohn-Sham modelFourier discretization\(N\)-body Schrödinger equationThomas-Fermi-von Weizsäcker model

Mathematics Subject Classification ID

Spectral, collocation and related methods for boundary value problems involving PDEs (65N35) Nonlinear eigenvalue problems and nonlinear spectral theory for PDEs (35P30) Error bounds for boundary value problems involving PDEs (65N15) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) PDEs in connection with quantum mechanics (35Q40) Quantum equilibrium statistical mechanics (general) (82B10) Molecular physics (81V55) Numerical methods for eigenvalue problems for boundary value problems involving PDEs (65N25) Numerical methods in Fourier analysis (65T99)

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