The Bloch wave operator: generalizations and applications: Part I. The time-independent case

This is part 1 of a two-part review on wave operator theory and methods. The basic theory of the time-independent wave operator is presented in terms of partitioned matrix theory for the benefit of general readers, with a discussion of the links between the matrix and projection operator approaches. The matrix approach is shown to lead to simple derivations of the wave operators and effective Hamiltonians of Loewdin, Bloch, Des Cloizeaux and Kato as well as to some associated variational forms. The principal approach used throughout stresses the solution of the nonlinear equation for the reduced wave operator, leading to the construction of the effective Hamiltonians of Bloch and of Des Cloizeaux. Several mathematical techniques which are useful in implementing this approach are explained, some of them being relatively little known in the area of wave operator calculations. The theoretical discussion is accompanied by several specimen numerical calculations which apply the described techniques to a selection of test matrices taken from the previous literature on wave operator methods. The main emphasis throughout is on the use of numerical methods which use iterative or perturbation algorithms, with simple Pade approximant methods being found sufficient to deal with most of the cases of divergence which are encountered. The use of damping factors and relaxation parameters is found to be effective in stabilizing calculations which use the energy-dependent effective Hamiltonian of Loewdin. In general the computations suggest that the numerical applications of the nonlinear equation for the reduced wave operator are best carried out with the equation split into a pair of equations in which the Bloch effective Hamiltonian appears as a separate entity. The presentation of the theoretical and computational details throughout is accompanied by references to and discussion of many works which have used wave operator methods in physics, chemistry and engineering. Some of the techniques described in this part 1 will be further extended and applied in part 2 of the review, which deals with the changes which are required to extend wave operator theory to the case of a time-dependent Hamiltonian such as that which describes the interaction of a laser pulse with an atom or molecule. (topical review)