Thorsten Rohwedder

Reinhold Schneider, Thorsten Rohwedder, Alexej Neelov et al.

We analyse three related preconditioned steepest descent algorithms, which are partially popular in Hartree-Fock and Kohn-Sham theory as well as invariant subspace computations, from the viewpoint of minimization of the corresponding functionals, constrained by orthogonality conditions. We exploit the geometry of the of the admissible manifold, i.e. the invariance with respect to unitary transformations, to reformulate the problem on the Grassmann manifold as the admissible set. We then prove asymptotical linear convergence of the algorithms under the condition that the Hessian of the corresponding Lagrangian is elliptic on the tangent space of the Grassmann manifold at the minimizer.

Thorsten Rohwedder, Reinhold Schneider, Andreas Zeiser

In this paper we discuss an abstract iteration scheme for the calculation of the smallest eigenvalue of an elliptic operator eigenvalue problem. A short and geometric proof based on the preconditioned inverse iteration (PINVIT) for matrices [Knyazev and Neymeyr, (2009)] is extended to the case of operators. We show that convergence is retained up to any tolerance if one only uses approximate applications of operators which leads to the perturbed preconditioned inverse iteration (PPINVIT). We then analyze the Besov regularity of the eigenfunctions of the Poisson eigenvalue problem on a polygonal domain, showing the advantage of an adaptive solver to uniform refinement when using a stable wavelet base. A numerical example for PPINVIT, applied to the model problem on the L-shaped domain, is shown to reproduce the predicted behaviour.