In this paper, we study finite dimensional approximations of Kohn-Sham models, which are widely used in electronic structure calculations. We prove the convergence of the finite dimensional approximations and derive the a priori error estimates for ground state energies and solutions. We also provide numerical simulations for several molecular systems that support our theory.
@article{arxiv.1108.1891,
title = {Numerical Analysis of Finite Dimensional Approximations of Kohn-Sham Models},
author = {Huajie Chen and Xingao Gong and Lianhua He and Zhang Yang and Aihui Zhou},
journal= {arXiv preprint arXiv:1108.1891},
year = {2011}
}