Mathematical Analysis and Numerical Approximations of Density Functional Theory Models for Metallic Systems
Mathematical Analysis and Numerical Approximations of Density Functional Theory Models for Metallic Systems
In this paper, we investigate the energy minimization model arising in the ensemble Kohn–Sham density functional theory for metallic systems, in which a pseudo-eigenvalue matrix and a general smearing approach are involved. We study the invariance of the energy functional and the existence of the minimizer of the ensemble Kohn–Sham …