On the Analysis of the Discretized Kohn--Sham Density Functional Theory
On the Analysis of the Discretized Kohn--Sham Density Functional Theory
In this paper, we study a few theoretical issues in the discretized Kohn--Sham (KS) density functional theory. The equivalence between either a local or global minimizer of the KS total energy minimization problem and the solution to the KS equation is established under certain assumptions. The nonzero charge densities of …