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Physical Review A

Minimum principle for Dirac scattering lengths

Leonard Rosenberg

Published Jul 1, 1994• 0 citations
Publisher

Abstract

A minimum principle for the nonrelativistic scattering length was derived some years ago under the assumption that only a finite number of discrete states exist below the scattering threshold. The variational bound is applicable even when the bound-state wave functions are imprecisely known--they need only be accurate enough to give binding in a Rayleigh-Ritz calculation. The method is generalized here to apply to potential scattering described by the Dirac equation. An apparent difficulty associated with the existence of a continuum of negative-energy states, that is, the problem of ``variational collapse,'' is removed through the inclusion of second-order terms in the variational expression involving matrix elements of the square of the Dirac Hamiltonian. In the course of the derivation a relativistic version of the Hylleraas-Undheim theorem is developed. Applications of this theorem are described that provide a sufficient condition for the existence of a given number of bound states, lower bounds on the energy eigenvalues, and a systematic procedure for improving the accuracy of trial bound-state wave functions. A very simple model calculation was performed to illustrate the minimum property and the stability of the numerical procedure.

DOI
10.1103/physreva.50.371

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A minimum principle for the nonrelativistic scattering length was derived some years ago under the assumption that only a finite number of discrete states exist below the scattering threshold. The variational bound is applicable even when the bound-state wave functions are imprecisely known--they need only be accurate enough to give binding in a Rayleigh-Ritz calculation. The method is generalized here to apply to potential scattering described by the Dirac equation. An apparent difficulty associated with the existence of a continuum of negative-energy states, that is, the problem of ``variational collapse,'' is removed through the inclusion of second-order terms in the variational expression involving matrix elements of the square of the Dirac Hamiltonian. In the course of the derivation a relativistic version of the Hylleraas-Undheim theorem is developed. Applications of this theorem are described that provide a sufficient condition for the existence of a given number of bound states, lower bounds on the energy eigenvalues, and a systematic procedure for improving the accuracy of trial bound-state wave functions. A very simple model calculation was performed to illustrate the minimum property and the stability of the numerical procedure.
The scattering length AAA characterizes the zero-energy scattering of one system by another. It was shown some time ago that a variational upper bound on AAA could be obtained using methods, of the Rayleigh-Ritz type, which are commonly employed to obtain upper bounds on energy eigenvalues. Here we formulate a method for obtaining a variational lower bound on AAA. Once again the essential idea is to express the scattering length as a variational estimate plus an error term and then to reduce the problem of bounding the error term to one involving bounds on energy eigenvalues. In particular, the variational lower bound on AAA is rigorously established provided a certain modified Hamiltonian can be shown to have no discrete states lying below the level of the continuum threshold. It is unfortunately true that necessary conditions for the existence of bound states are not available for multiparticle systems in general. However, in the case of positron-atom scattering the adiabatic approximation can be introduced as an (essentially) solvable comparison problem to rigorously establish the nonexistence of bound states of the modified Hamiltonian. It has recently been shown how the validity of the variational upper bound on AAA can be maintained when the target ground-state wave function is imprecisely known. Similar methods can be used to maintain the variational lower bound on AAA. Since the bound is variational, the error in the calculated scattering length will be of second order in the error in the wave function. The use of the adiabatic approximation in the present context places no limitation in principle on the accuracy achievable.
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Recently developed variational techniques for determining upper bounds on scattering lengths are applied to singlet and triplet scattering of zero-energy electrons by atomic hydrogen. The results obtained are not only rigorous but are in fact somewhat lower and therefore somewhat better than those previously obtained by variational methods. We find that the triplet and singlet scattering lengths, AT{A}_{T}AT​ and AS{A}_{S}AS​ respectively, satisfy the inequalities ${A}_{T}\ensuremath{\leqq}1.91{a}_{0}$ and ${A}_{S}\ensuremath{\leqq}6.23{a}_{0}$, where a0{a}_{0}a0​ is the Bohr radius. The only assumptions involved in the deduction of these results are that there be no bound triplet state and one and only one bound singlet state. The singlet trial function determined during the course of the calculation generates a singlet effective range, r0S{r}_{0S}r0S​, of about 2.7a02.7{a}_{0}2.7a0​. The triplet trial functions which were obtained were not sufficiently accurate to be useful in a determination of the triplet effective range, r0T{r}_{0T}r0T​.
Abstract We obtain accurate eigenvalues of the one-dimensional Schrödinger equation with a Hamiltonian of the form H g = H + gδ(x), where δ(x) is the Dirac delta function. We show that the well known Rayleigh–Ritz variational method is a suitable approach provided that the basis set takes into account the effect of the Dirac delta on the wavefunction. Present analysis may be suitable for an introductory course on quantum mechanics to illustrate the application of the Rayleigh–Ritz variational method to a problem where the boundary conditions play a relevant role and have to be introduced carefully into the trial function. Besides, the examples are suitable for motivating the students to resort to any computer-algebra software in order to calculate the required integrals and solve the secular equations.