Numerical analysis of the planewave discretization of some orbital-free and Kohn-Sham models
Numerical analysis of the planewave discretization of some orbital-free and Kohn-Sham models
In this article, we provide a priori error estimates for the spectral and pseudospectral Fourier (also called planewave) discretizations of the periodic Thomas-Fermi-von Weizsäcker (TFW) model and for the spectral discretization of the periodic Kohn-Sham model, within the local density approximation (LDA). These models allow to compute approximations of the …