Numerical Analysis of Finite Dimensional Approximations of Kohn-Sham Models

Details Numerical Analysis of Finite Dimensional Approximations of Kohn-Sham Models Numerical Analysis of Finite Dimensional Approximations of Kohn-Sham Models

2011-08-09

arxiv.org/abs/1108.1891v1

Mathematics

Numerical Analysis

27pages, 12figures

Scientific paper

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.

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