Solution of large configuration mixing matrices arising in partitioning technique and applications to the generalized eigenvalue problem

Abstract

A method is presented that can be used (a) to determine the several lowest eigenvalues and eigenvectors of large symmetric matrices, (b) to solve the generalized eigenvalue problem associated with energy-dependent operators, that arises in computations involving energy-dependent many-body Green's functions and in the evaluation of the true parameters of the effective valence shell hamiltonian, and (c) to directly evaluate the matrices associated with resolvent operators. The applicability to large configuration mixing calculations arises when the N-electron basis functions can be easily broken down to a few dominant configurations (the primary block) and their complement. Using the partitioning technique, the effective hamiltonian within the primary block is directly evaluated. The method is extended to evaluation of the dynamical polarizability tensor, which effectively contains the contributions from all of the eigenstates of a hamiltonian matrix, without the necessity of explicitly calculating its eigenvalues and eigenvectors.