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CRC Press eBooks

Convergence of series of operators, state vectors and matrix elements

Dževad Belkić

Published Jan 15, 2020• 0 citations
Publisher

Abstract

The exact calculation of the matrix elements is extraordinarily difficult beyond the second order in a perturbation expansion. Therefore, it is of crucial importance to examine the operator and vector series, with the purpose of gaining some insight into convergence of the pertinent physical matrix elements. A great advantage is that convergence of an operator expansion automatically guarantees the convergence of the corresponding series of vectors and matrix elements. The chapter examines in some detail a connection which exists between operator and vector expansions, thus establishing the quoted relation of the corresponding convergence radii. The importance of the convergence problem of the Neumann-Born expansions based upon the outlined concept of a comparative study of series of operators, vectors and matrix elements is in its application to the cases when the kernel K is not a compact operator.

DOI
10.1201/9780429146497-15

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The exact calculation of the matrix elements is extraordinarily difficult beyond the second order in a perturbation expansion. Therefore, it is of crucial importance to examine the operator and vector series, with the purpose of gaining some insight into convergence of the pertinent physical matrix elements. A great advantage is that convergence of an operator expansion automatically guarantees the convergence of the corresponding series of vectors and matrix elements. The chapter examines in some detail a connection which exists between operator and vector expansions, thus establishing the quoted relation of the corresponding convergence radii. The importance of the convergence problem of the Neumann-Born expansions based upon the outlined concept of a comparative study of series of operators, vectors and matrix elements is in its application to the cases when the kernel K is not a compact operator.
Linear algebra is the natural mathematical language of quantum mechanics. For this reason, the present chapter starts with a review of Hilbert spaces for vectors and operators. We introduce vector and Hilbert spaces along with inner products and metrics. The Dirac notation is developed for the Euclidean vector spaces as a starting point for the concepts of complete orthonormal sets of vectors, closure, dual vector spaces, and adjoint operators. The Dirac delta function in various forms and the principal part is introduced in Appendix 5 as an essential tool. The chapter turns to the main use of Dirac notation for function spaces; the concepts of norm, inner product, and closure are discussed. Fourier, Cosine, and Sine series are discussed as examples of expansions in complete orthonormal sets of functions. Although Hilbert spaces are interesting mathematical objects with important physical applications, the study of linear algebra remains incomplete without a study of linear operators (i.e., linear transformations). In fact, the set of linear transformations itself forms a vector space and therefore has a basis set. The basis set for the operator is linked with the basis sets for the spaces that it operates between. The linear operator can be discussed as an abstract operator or through an isomorphism as a matrix or as a generalized expansion in operator space. A Hermitian (a.k.a., self-adjoint) operator produces a basis set within a Hilbert space. The basis set comes from the eigenvector equation for the particular operator. The fact that a Hermitian operator produces a complete set (of orthornomal vectors) has special importance for quantum mechanics. Observables such as energy or momentum correspond to Hermitian operators. Complete sets make it possible to represent every possible result of a measurement of the observable by an object (vector) in the theory. The Hermitian operators have real eigenvalues which represent the results of the measurement.
Eigenvector continuation is a computational method that finds the extremal eigenvalues and eigenvectors of a Hamiltonian matrix with one or more control parameters. It does this by projection onto a subspace of eigenvectors corresponding to selected training values of the control parameters. The method has proven to be very efficient and accurate for interpolating and extrapolating eigenvectors. However, almost nothing is known about how the method converges, and its rapid convergence properties have remained mysterious. In this Letter, we present the first study of the convergence of eigenvector continuation. In order to perform the mathematical analysis, we introduce a new variant of eigenvector continuation that we call vector continuation. We first prove that eigenvector continuation and vector continuation have identical convergence properties and then analyze the convergence of vector continuation. Our analysis shows that, in general, eigenvector continuation converges more rapidly than perturbation theory. The faster convergence is achieved by eliminating a phenomenon that we call differential folding, the interference between nonorthogonal vectors appearing at different orders in perturbation theory. From our analysis we can predict how eigenvector continuation converges both inside and outside the radius of convergence of perturbation theory. While eigenvector continuation is a nonperturbative method, we show that its rate of convergence can be deduced from power series expansions of the eigenvectors. Our results also yield new insights into the nature of divergences in perturbation theory.
Ordered operator expansions for operators forming physically important low-dimensional Lie algebras are derived in a simple unified way. Starting with the Zassenhaus formula for the disentangling of exponential operators, series expansions of both undisentangled and disentangled exponentials and comparison of the operator coefficients of equal powers of an ordering parameter alpha leads to ordered operator expansions. This 'comparison method' gives an alternative simple derivation of some already known formulae and a number of new formulae in the physical and chemical applications of the harmonic oscillator and for master equation problems with nearest-neighbour transition probabilities. The 'comparison method' cannot be applied to the angular momentum algebra directly. By a slight modification it can be used to derive from one matrix element or trace of J x k J y l J z n all possible combinations k, l, n by simply comparing powers of ordering parameters.
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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.