Numerical Analysis of the Parallel Orbital-Updating Approach for Eigenvalue Problems

Abstract: The parallel orbital-updating approach is an orbital/eigenfunction iteration based approach for solving eigenvalue problems when many eigenpairs are required. It has been proven to be efficient, for instance, in electronic structure calculations. In this paper, based on the investigation of a quasi-orthogonality, we present the numerical analysis of the parallel orbital-updating approach for linear eigenvalue problems, including convergence and error estimates of the numerical approximations.