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Physical Review

Variational Principle for Potential Scattering

G. H. Goedecke, E. Brown

Published Mar 15, 1962• 2 citations
Publisher

Abstract

Potential scattering is treated by a minimum variational principle. The method, known as the error method, is applicable to problems which can be cast as linear inhomogeneous equations. The method makes use of a non-negative functional which reduces to zero for the exact solution. The magnitude of the functional for approximate solutions provides an indication of the accuracy of the wave function. The method is illustrated by some examples, and compared with the Schwinger and Kohn principles.

DOI
10.1103/physrev.125.2116

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Potential scattering is treated by a minimum variational principle. The method, known as the error method, is applicable to problems which can be cast as linear inhomogeneous equations. The method makes use of a non-negative functional which reduces to zero for the exact solution. The magnitude of the functional for approximate solutions provides an indication of the accuracy of the wave function. The method is illustrated by some examples, and compared with the Schwinger and Kohn principles.
Variational principles are designed for the solution of the Schr\"odinger equation when a point source is placed in the presence of an inhomogeneous, absorbing medium represented by an arbitrary complex potential function. When the point source is allowed to recede to infinity, these stationary structures reduce to variational principles for the wave function in the standard scattering problem, namely the outgoing solution to the Schr\"odinger equation for an incident plane wave. Finally in the asymptotic region, the well-known bifunctional variational principles for the transition amplitudes arise automatically from the stationary forms for the wave function describing the standard scattering problem. A few examples leading to variationally improved wave functions are discussed.
Certain similarities between the equations arising in scattering theory and the variational approach to time dependent perturbation theory are used to show that the Kohn variational technique for solving scattering problems is equivalent to a variational method for calculating a special set of eigenfunctions, in terms of which the solution to the scattering problem is expanded. Contrary to the results of previous studies, the error term in the scattering problem is bound from below, and the Kohn method is equivalent to a minimum principle. Levinson's theorem is rederived, and extended to higher energies. On the basis of the theory presented in this study, a new method for calculating upper and lower bounds on the energies of resonance and Ramsauer-Townsend states is suggested.
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.
If the potential is not closely related to a potential that we already know how to solve exactly, the energies and states can still be approximated via the Variational Method. This method is simpler to use than to understand. A simple five-step procedure is given and then illustrated via an example. The principle, in a nutshell, is that if you guess at the ground state and are wrong, the energy you calculate will be higher than the ground state energy, so if you keep guessing and keep getting smaller energies, then you must be getting closer to the ground state wave function. This minimization procedure is called the Variational Method, and it was known prior to quantum mechanics.