On the convergence of the self-consistent field iteration in Kohn-Sham density functional theory (Q2923358)

The authors consider the problem of finding some conditions on ensuring global and local convergence of the self-consistent iteration for solving the Kohn-Sham equation \(H(X)X=XA\), where \(X^TX=I\) and \(X\in \mathbb{R}^{n\times k}\), the discretized Hamiltonian \(H(X)\in\mathbb{R}^{n\times k}\) is a matrix function with respect to \(X\) such that \(H(X)X\) is equal to the gradient of some discretized total energy function \(E(X)\) (see [\textit{C. Yang} et al., ibid. 30, No. 4, 1773--1788 (2009; Zbl 1228.65081)]), and \(\Lambda\in\mathbb{R}^{n\times k}\) is a diagonal matrix consisting of \(k\) smallest eigenvalues of \(H(X)\). They prove global convergence from an arbitrary initial point and local convergence from an initial point sufficiently close to the solution of the equation under the assumptions that the gap between the occupied states and unoccupied states is sufficiently large and the second-order derivatives of the exchange correlation functional are uniformly bounded.