Computation of interior eigenstates in electronic structure calculations

Anastasia Kruchinina
Division of Scientific Computing
Department of Information Technology
Uppsala University
Uppsala

Abstract:

Computation of eigenstates of the effective Hamiltonian matrix can be facilitated by the recursive polynomial expansions for construction of the density matrix in electronic structure calculations, which give accelerated convergence of iterative methods. We combine this idea with the eigenvalue estimates which can be extracted from the recursive expansion by a simple and robust procedure at a negligible computational cost. The proposed algorithms are implemented in the quantum chemistry program Ergo (www.ergoscf.org) and applied to the computation of interior eigenstates in self-consistent field calculations.