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arXiv:0912.2909 · Journal of Mathematical Physics

Convergence of expansions in Schrödinger and Dirac eigenfunctions, with an application to the R-matrix theory

Julia Stasińska

Published Feb 1, 2012• 3 citations
arXivHTMLPDF

Abstract

Expansion of a wave function in a basis of eigenfunctions of a differential eigenvalue problem lies at the heart of the R-matrix methods for both the Schrödinger and Dirac particles. A central issue that should be carefully analyzed when functional series are applied is their convergence. In the present paper, we study the properties of the eigenfunction expansions appearing in nonrelativistic and relativistic R-matrix theories. In particular, we confirm the findings of Rosenthal [J. Phys. G 13, 491 (1987)] and Szmytkowski and Hinze [J. Phys. B 29, 761 (1996); Szmytkowski and Hinze J. Phys. A 29, 6125 (1996)] that in the most popular formulation of the R-matrix theory for Dirac particles, the functional series fails to converge to a limit claimed by other authors.

DOI
10.1063/1.3679763

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Expansion of a wave function in a basis of eigenfunctions of a differential eigenvalue problem lies at the heart of the R-matrix methods for both the Schrödinger and Dirac particles. A central issue that should be carefully analyzed when functional series are applied is their convergence. In the present paper, we study the properties of the eigenfunction expansions appearing in nonrelativistic and relativistic R-matrix theories. In particular, we confirm the findings of Rosenthal [J. Phys. G 13, 491 (1987)] and Szmytkowski and Hinze [J. Phys. B 29, 761 (1996); Szmytkowski and Hinze J. Phys. A 29, 6125 (1996)] that in the most popular formulation of the R-matrix theory for Dirac particles, the functional series fails to converge to a limit claimed by other authors.
Abstract The theory of perturbations of electronic systems has been considered by various writers, and the method is the basis of the solution of most quantum problems. It therefore seems desirable that the theory should be placed on a firm footing, and this necessitates the discussion of the convergence of the series of perturbations, which up to the present has been avoided. This investigation is all the more necessary since the wave equation of the Stark Effect has no solution of the form assumed by Schrödinger in his original discussion of the perturbation theory. Dirac’s theory leads to a system of linear differential equations in an infinite number of variables, and 2 is devoted to the discussion of the existence theorem for such a system by a matrix method. In 3 the application is made to the perturbation theory in the case of perturbations satisfying the conditions assumed in 2. In 4 the theory is extended so as to include more general types of disturbances. It is shown that, though the series of perturbations does not in general converge, yet it usually possesses the same asymptotic character as in the classical theory, and its use can therefore be justified.
Different variants of the generalized formulation of the eigenvalue problem related to a single-particle Schrödinger equation are considered. The nature of the spectrum of problems for a bundle of operators containing the Hamiltonian of the system is analyzed in relation to the form of the weighting operator. For rather general conditions, corresponding systems of eigenfunctions provide diagonal representations of the Green’s function and provide of a rather fast convergence of expansions over intermediate states. Cases of potentials with Coulomb asymptotics and short-range potentials are considered.
A formulation of Schr\"odinger perturbation theory is developed that gives a unified treatment of non-degenerate and degenerate cases, is unique, and has a nonzero radius of convergence under very general conditions. Two alternative procedures are given for finding perturbed eigenvectors, one of which is simpler for the nondegenerate case or for small finite degeneracy, the other simpler for infinite or large finite degeneracy. The low-order terms in the perturbation expansions of quantities used in applications are given. The perturbation theory formulated in this paper has the following advantages over the conventional Schr\"odinger and Brillouin-Wigner perturbation theories: (i) When the convergence criterion is satisfied, bounds on the error made in replacing an appropriate infinite perturbation series by its first nnn terms can be obtained. (ii) For the case of degeneracy, the conventional Schr\"odinger perturbation theory can break down under conditions to which the convergence of the perturbation theory developed in this paper are insensitive. (iii) There is no implicit dependence on the eigenvalue, such as appears in the Brillouin-Wigner perturbation theory. (iv) For the case of degeneracy, statistical information about the distribution of certain eigenvalues can be obtained without finding the individual eigenvalues. (v) The theory is applicable to a wider class of problems than the conventional Schr\"odinger and Brillouin-Wigner perturbation theories.
A new method for treating the most important eigenvalue problems in quantum mechanics is developed. The solutions can be found immediately once the equations are factorized by means of linear operators. These operators acting on a normalized eigenfunction change it into a new normalized eigenfunction and all solutions can be found once the basic eigenfunction is known. This basic eigenfunction is a solution of a simple differential equation of the first order. The underlying theory is explained more fully on a special case (Section 1) and then the rules of procedure are formulated explicitly (Section 2). The rest of the paper contains applications including the Kepler problem treated according to Dirac's theory.
The search for a theory of the elementary particles which is founded on the well-established principles of quantum mechanics and conforms at the same time with the requirements of the principle of relativity has, in recent years, taken several divergent directions. On the one hand, the second quantization of wave fields derived from a Lagrangian by a variational procedure(1) has succeeded in accounting for the existence and most of the properties of the electron, the photon, and the meson. On the other hand, many generalizations of the Dirac wave equation of the electron(2) have been attempted, with applications to the meson(3) and the proton(4). Heisenberg(5) has considered the much more difficult problem of the interaction between different particles, and has found that the key to the situation is the so-called ‘scattering matrix’, which is nothing other than a limiting form of the relativistic density matrix, as defined in § 2 of this paper. It seems probable that the relativistic density matrix ρ; or statistical operator, as it may be called without reference to representation, will play an important part in relativistic quantum mechanics in the future. It satisfies the same equation as the wave function, but differs from it in being a real linear operator, or a dynamical variable, in the terminology of Dirac.