Convergence in lower bound formulae

Abstract

AbstractA convergence criterion is applied to the eigenvalue problems, which occur in lower bound calculations for , when either the energy or the nuclear charge is taken as the eigenvalue. In the former problem the lower bounds do not converge to the exact energy and the continuum causes a larger error for σu (1) than for σg (1). However, when the nuclear charge is taken as the eigenvalue the lower bound procedure converges.