Numerical analysis of the planewave discretization of orbital-free and Kohn-Sham models Part I: The Thomas-Fermi-von Weizacker model
This work establishes rigorous numerical analysis for planewave discretizations of orbital-free and Kohn-Sham models, which is crucial for accurate electronic structure calculations in condensed matter physics and materials science.
The paper provides a priori error estimates for planewave discretizations of the Thomas-Fermi-von Weizsäcker (TFW) model and the Kohn-Sham LDA model, proving convergence and optimal error bounds under certain conditions.
We provide {\it a priori} error estimates for the spectral and pseudospectral Fourier (also called planewave) discretizations of the periodic Thomas-Fermi-von Weizsäcker (TFW) model and of the Kohn-Sham model, within the local density approximation (LDA). These models allow to compute approximations of the ground state energy and density of molecular systems in the condensed phase. The TFW model is stricly convex with respect to the electronic density, and allows for a comprehensive analysis (Part I). This is not the case for the Kohn-Sham LDA model, for which the uniqueness of the ground state electronic density is not guaranteed. Under a coercivity assumption on the second order optimality condition, we prove in Part II that for large enough energy cut-offs, the discretized Kohn-Sham LDA problem has a minimizer in the vicinity of any Kohn-Sham ground state, and that this minimizer is unique up to unitary transform. We then derive optimal {\it a priori} error estimates for both the spectral and the pseudospectral discretization methods.