Numerical analysis of the planewave discretization of some orbital-free and Kohn-Sham models (Q2846149)

Various approximate methods of the solution of the \(N\)-body Schrödinger equation were devised in the past. The authors depart from their earlier work [J. Sci. Comput. 45, No. 1--3, 90--117 (2010; Zbl 1203.65237)] on numerical analysis of nonlinear eigenvalue problems to provide an analysis of Fourier spectral and pseudospectral dicretisations of periodic Thomas-Fermi-von Weizsäcker and Kohn-Sham local density approximation models. An optimal covergence rate of the ground state energy and eigenpairs of both models is established numerically. All previosuly investigated convergence scenarios were not optimal. Both considered models allow to compute approximations of the electronic ground state and the density of molecular systems in the condensed phase. For the Kohn-Sham models, the uniqueness of the ground state density was never established. It is proven that for any local minimizer \(\Phi _0\) of the Kohn-Sham model, under a coercivity assumption (that ensures the local uniqueness of the minimizer), the model has a minimizer in the vicinity of \(\Phi _0\) for large enough energy cutoffs. Optimal a priori error estimates are established for the associated spectral discretization method.