most citedMathematical Analysis and Numerical Approximations of Density Functional Theory Models for Metallic Systems

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Mathematical Analysis and Numerical Approximations of Density Functional Theory Models for Metallic Systems

Xiaoying Dai, Stefano de Gironcoli, Bin Yang +1

In this paper, we investigate the energy minimization model of the ensemble Kohn-Sham density functional theory for metallic systems, in which a pseudo-eigenvalue matrix and a gene…