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International Journal of Quantum Chemistry

Localized functions on a circle

David H. E. Rees, GEORGE G. HALL

Published Jun 15, 1995• 8 citations
Publisher

Abstract

Abstract The derivation of hybrids as localized equivalent functions in the plane is discussed using the simultaneous eigenfunctions of the x and y position operators, as represented in a finite basis. It proves helpful, initially, to use complex exponentials as basis functions, but the transformation to a real basis is made later. The introduction of alias functions to produce commuting matrices is described. Full results are obtained for any number of functions in the plane. © 1995 John Wiley & Sons, Inc.

DOI
10.1002/qua.560540604

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Abstract The derivation of hybrids as localized equivalent functions in the plane is discussed using the simultaneous eigenfunctions of the x and y position operators, as represented in a finite basis. It proves helpful, initially, to use complex exponentials as basis functions, but the transformation to a real basis is made later. The introduction of alias functions to produce commuting matrices is described. Full results are obtained for any number of functions in the plane. © 1995 John Wiley & Sons, Inc.
Abstract This article introduces a set of localized orthonormal functions to serve as basis functions for quantum calculations. They are defined to be eigenfunctions of the position operator in a function space. Their properties, including their variances, for a one‐dimensional system are developed. The application to simple harmonic motion is considered as an example and, in particular, the time evolution of an initially localized function is calculated and shown to be periodic. The theory can be interpreted as producing a discrete quantization of space with Hamiltonian interactions that are predominantly between nearest neighbors. These functions can also be used in approximate calculations. To illustrate their accuracy, the example of a Morse oscillator treated as a perturbation of a harmonic oscillator is reconsidered. It is shown that the localized functions in a variational calculation lead to a result that is a good approximation for the lowest states. Furthermore, the use of a wave function that is defined only at discrete points can be justified as the first approximation to this, so that its accuracy can also be discussed. © 1995 John Wiley & Sons, Inc.
Heavy use of matrices is made in the discussions of density operators and rotation operators. Thus the general properties of matrices are presented and, since they represent a non-Abelian group, some of their peculiarities are included. Their addition, subtraction and various kinds of multiplications are discussed. Determinants are developed from matrices and used in the solution of simultaneous equations. Various matrix transformations are discussed with a view towards their later use in density matrix calculations and finally, the exponentials of matrices are discussed.
Heavy use of matrices is made in the discussions of density operators and rotation operators. Thus, the general properties of matrices are presented and, since they represent a non-Abelian group, some of their peculiarities are included. Their addition, subtraction and various kinds of multiplications are discussed. Determinants are developed from matrices and used in the solution of simultaneous equations. Various matrix transformations are discussed with a view towards their later use in density matrix calculations and finally, the exponentials of matrices are discussed.
Quantum mechanics is often developed in the position representation, but this is not necessary, and one can perform calculations in a representation-independent fashion, even for wavefunctions. In this work, we illustrate how one can determine wavefunctions, aside from normalization, using only operators and how those operators act on state vectors. To do this in plane polar and spherical coordinates requires one to convert the translation operator into those coordinates. As examples of this approach, we illustrate the solution of the Coulomb problem in two and three dimensions without needing to express any operators in position space.
Abstract The ensemble N‐representability problem for the k‐th order reduced density matrix (k‐RDM) as well as the problem of reconstruction of the N‐particle system density matrices (N‐DM) from a given k‐RDM are studied. The spatial parts of the k‐RDM expansion in terms of spin tensorial operators Θ are represented using particular values (at specially chosen ) of the Radon transform of the N‐DM spatial parts (or their sums) 𝒟Nλ(x′ | x″) (here, is a d‐plane in the n‐space ℝn of x = (x′, x″)), with n = 6N, d = 3 (N − k), x′ ≡ (r′1, ⃛, r′N), x′ ≡ (r1″, ⃛, r″N ()). In this way, the problem is reduced to investigation of the properties of the functions . For a normalizable N – DM, it is proved that are bounded functions. The properties of implied by the N‐DM permutational symmetry, Hermiticity, and positive definiteness are found. A formal procedure of reconstruction of all N‐DM corresponding to a given k‐RDM is proposed. © 1995 John Wiley & Sons, Inc.