Numerical Analysis of Finite Dimensional Approximations of Kohn-Sham Models

2011/08/09 by Huajie Chen, Xingao Gong, Chen, Huajie +7 · 3 citations
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #FOS: Mathematics #Machine Learning in Materials Science #Numerical Analysis (math.NA) #Physics of Superconductivity and Magnetism

paper · pdf · doi:10.48550/arxiv.1108.1891

openalex publication_date 2011/08/09 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

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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