Numerical analysis of the planewave discretization of some orbital-free and Kohn-Sham models
DOI10.1051/m2an/2011038zbMath1278.82003arXiv1003.1612MaRDI QIDQ2846149
Eric Cancès, Yvon Maday, Rachida Chakir
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
approximate solutions; nonlinear eigenvalue problem; density functional theory; a priori error estimates; spectral methods; molecular simulations; electronic structure calculation; Kohn-Sham model; Fourier discretization; \(N\)-body Schrödinger equation; Thomas-Fermi-von Weizsäcker model
65N35: Spectral, collocation and related methods for boundary value problems involving PDEs
35P30: Nonlinear eigenvalue problems and nonlinear spectral theory for PDEs
65N15: Error bounds for boundary value problems involving PDEs
81Q05: Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics
35Q40: PDEs in connection with quantum mechanics
82B10: Quantum equilibrium statistical mechanics (general)
81V55: Molecular physics
65N25: Numerical methods for eigenvalue problems for boundary value problems involving PDEs
65T99: Numerical methods in Fourier analysis
