Numerical Analysis of Finite Dimensional Approximations of Kohn-Sham   Models
  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. 
Huajie Chen, Xingao Gong, Lianhua He, Zhang Yang, and Aihui Zhou
math.NA