Asymptotic convergence for iterative optimization in electronic structure

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There have recently been a number of proposals for solving large electronic structure problems (local-density approximation, Hartree-Fock, and tight-binding methods) iteratively with a computational effort proportional to the size of the system. The effort needed to perform a single iteration in these schemes is well understood but the convergence rate has been an empirical matter. This paper will show that many of the proposed methods have a single underlying geometrical structure, which has a specific asymptotic convergence behavior, and that behavior can be understood in terms of some simple condition numbers based on the spectrum of the Hamiltonian.