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Physical Review A

Useful variational principle for the scattering length for the target ground-state wave function imprecisely known

Robert Blau, Larry Rosenberg, Larry Spruch

Published Apr 1, 1977• 5 citations
Publisher

Abstract

A minimum principle for the calculation of the scattering length, applicable when the ground-state wave function of the target system is known precisely, has been available for some time. When, as is almost always the case, the target wave function is imprecisely known, a minimum principle is available but the simple minimum principle noted above is not applicable. Further, as recent calculations show, numerical instabilities usually arise which severely limit the utility of even an ordinary variational approach. The difficulty, which can be traced to the appearance of singularities in the variational construction, is here removed through the introduction of a minimum principle, not for the true scattering length, but for one associated with a closely connected problem. This guarantees that no instability difficulties can arise as the trial scattering wave function and the trial target wave function are improved. The calculations are little different from those required when the target ground-state wave function is known, and, in fact, the original version of the minimum principle is recovered as the trial target wave function becomes exact. A careful discussion is given of the types of problems to which the method can be applied. In particular, the effects of the Pauli principle, and the existence of a finite number of composite bound states, can be accounted for.

DOI
10.1103/physreva.15.1475

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A minimum principle for the calculation of the scattering length, applicable when the ground-state wave function of the target system is known precisely, has been available for some time. When, as is almost always the case, the target wave function is imprecisely known, a minimum principle is available but the simple minimum principle noted above is not applicable. Further, as recent calculations show, numerical instabilities usually arise which severely limit the utility of even an ordinary variational approach. The difficulty, which can be traced to the appearance of singularities in the variational construction, is here removed through the introduction of a minimum principle, not for the true scattering length, but for one associated with a closely connected problem. This guarantees that no instability difficulties can arise as the trial scattering wave function and the trial target wave function are improved. The calculations are little different from those required when the target ground-state wave function is known, and, in fact, the original version of the minimum principle is recovered as the trial target wave function becomes exact. A careful discussion is given of the types of problems to which the method can be applied. In particular, the effects of the Pauli principle, and the existence of a finite number of composite bound states, can be accounted for.
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.
A trial wavefunction, Psi 1 , which contains both linear and nonlinear parameters is constructed using an approximate target wavefunction, Psi 1 is related to a quantity, a v , which becomes the Kohn scattering length if the target wavefunction is exact, through an integral expression corresponding to a slight modification of the usual Kohn variational method. It is conjectured that if the values of a v display a local minimum when all the nonlinear parameters of Psi 1 are varied, then this local minimum value of a v is an upper bound on the exact scattering length. Calculations on the zero-energy positron-helium scattering system using Hylleraas-type approximations to the helium ground-state wavefunction are analysed using this criterion. The use of either a six-parameter or a ten-parameter Hylleraas-type approximation to the helium ground-state wavefunction can give good results in scattering calculations for the positron-helium system at zero energy.
In recent work, the existence of stationary bounds on bound-state matrix elements for rather broad classes of quantum-mechanical operators was used to obtain a stationary upper bound on the scattering length for the collision of positrons with atoms whose target wave functions are not precisely known. This was done by obtaining calculable stationary bounds on the unknown matrix elements which appear in the formal expression for the bound on the scattering length. This method is extended in the present paper to electron-atom scattering for which it is necessary to obtain-in addition to bounds of the previous type-stationary bounds on the various exchange integrals. These latter cannot be obtained by means of techniques previously described. New techniques are presented for deriving such bounds, which are then used to obtain rigorous stationary upper bounds on the scattering length for the collisions of electrons with helium and with atoms heavier than helium.
Recent work [Phys. Rev. A 9, 108 (1974)] on variational principles for diagonal bound state matrix elements of arbitrary Hermitian operators is extended. In particular, it is shown that the previously derived minimum principle for the trial auxiliary function appearing in such variational principles can be constructed using a modified Hamiltonian possessing not heretofore recognized positive definite properties. Thus there is at least one alternative to the particular modified Hamiltonian on which the results of Phys. Rev. A 9, 108 (1974) originally were based.