Numerical analysis of finite dimensional approximations of Kohn---Sham models

Authors:
Huajie Chen;Xingao Gong;Lianhua He;Zhang Yang;Aihui Zhou
Affiliations:
LSEC, Institute of Computational Mathematics and Scientific/Engineering Computing, Academy of Mathematics and Systems Science, Chinese Academy of Sciences, Beijing, China 100190;Department of Physics, Fudan University, Shanghai, China 200433;LSEC, Institute of Computational Mathematics and Scientific/Engineering Computing, Academy of Mathematics and Systems Science, Chinese Academy of Sciences, Beijing, China 100190;LSEC, Institute of Computational Mathematics and Scientific/Engineering Computing, Academy of Mathematics and Systems Science, Chinese Academy of Sciences, Beijing, China 100190;LSEC, Institute of Computational Mathematics and Scientific/Engineering Computing, Academy of Mathematics and Systems Science, Chinese Academy of Sciences, Beijing, China 100190
Venue:
Advances in Computational Mathematics
Year:
2013

Citing 3
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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.