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The Journal of Chemical Physics

WKB wave functions for a nonseparable Hamiltonian

M. Fusco Girard

Published Nov 15, 1997• 3 citations

Abstract

The extended WKB method recently presented is applied to the construction of a high-lying semiclassical wave function, corresponding to the quantum numbers (30,30), for the Barbanis Hamiltonian, a well-known two-dimensional nonseparable system; the results are compared with the semiclassical wave function obtained, for the same state, by Davis and Heller, by means of the coherent Gaussians method. The extended WKB method shows that the semiclassical wave function is the sum of four wave functions, differing on parts of the classically allowed region, each of these separately satisfying the Einstein–Brillouin–Keller quantization rules. The results presented here show that our method, which is the direct extension to integrable nonseparable Hamiltonians of the usual WKB scheme, is suitable for the semiclassical quantization of high-lying states also, and enables a closer investigation of the fine structures of the semiclassical wave functions.

DOI: 10.1063/1.475056

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The extended WKB method recently presented is applied to the construction of a high-lying semiclassical wave function, corresponding to the quantum numbers (30,30), for the Barbanis Hamiltonian, a well-known two-dimensional nonseparable system; the results are compared with the semiclassical wave function obtained, for the same state, by Davis and Heller, by means of the coherent Gaussians method. The extended WKB method shows that the semiclassical wave function is the sum of four wave functions, differing on parts of the classically allowed region, each of these separately satisfying the Einstein–Brillouin–Keller quantization rules. The results presented here show that our method, which is the direct extension to integrable nonseparable Hamiltonians of the usual WKB scheme, is suitable for the semiclassical quantization of high-lying states also, and enables a closer investigation of the fine structures of the semiclassical wave functions.

We demonstrate that the Bargmann representation of quantum mechanics is ideally suited for semiclassical analysis, using as an example the WKB method applied to the bound-state problem in a single well of one degree of freedom. While the WKB expansion formulas are basically the usual ones, in this representation they describe approximations that are uniform and nonsingular in the classically allowed region of phase space because no turning points appear there. The quantization of energy levels relies on a complex contour integral that tests the eigenfunction for analyticity. For the harmonic oscillator, this WKB method trivially gives the exact eigenfunctions in addition to the exact eigenvalues. For an anharmonic well, a self-consistent variational choice of the representation greatly improves the accuracy of the semiclassical ground state. Also, a simple change of scale illuminates the relationship of semiclassical versus linear perturbative expansions, allowing a variety of multidimensional extensions. All in all, the Bargmann representation appears to combine the advantages of a linear description and of a phase-space representation of the quantum state vectors.

Multi-dimensional coupled-channel equation is treated by the WKB approximation for the main purpose of deriving the semi-classical quantization rule for it. A somewhat general type of the multi-dimensional coupled-channel Hamiltonian is presented which enables us to derive the semiclassical quantization rule for the energy spectra. As in the one-dimensional case, the WKB wave function has an additional phase besides the usual phase ∫Σpsdxs, and the quantization rule should include the contribution from this additional phase. The structure of the WKB wave function in the adiabatic representation is also discussed.

Classical mechanics and the quantum conditions of Planck, Bohr, Sommerfeld, Wilson and Einstein are presented. The virtues and defects of this “old quantum theory” are pointed out. Its replacement by quantum mechanics is described, leading to the Schrödinger equation for the wave function and the corresponding energy eigenvalues. For separable systems, the reduction of this equation to ordinary differential equations and their asymptotic solution by the WKB method are described, as well as the resulting corrected quantum conditions with integer or half-integer quantum numbers. For nonseparable systems, the analogous asymptotic solution constructed by the author is described, together with the corrected quantum conditions to which it leads. Examples of the use of these conditions in the solution of eigenvalue problems are presented. It is explained that difficulties arise in using this method when the classical motion is stochastic or chaotic. Suggestions for overcoming these difficulties are mentioned.

We examine the semiclassical limit of the quantum energy spectrum in many dimensions: by means of a WKB-like ansatz leading to Einstein-Brillouin-Keller (EBK) quantization, by means of a path integral, hence associating a bound state with a particular classical periodic trajectory, and by the Birkhoff-Gustavson (BG) transformation to action-angle variables. We extend the EBK method to many-fermion systems using coherent states; and apply both EBK using surfaces of section, and the BG transformation to an SU(3) schematic nuclear shell model. We describe a new algorithm for finding periodic trajectories of a Lagrangian system with polynomial potential. It is applied to the Henon-Heiles system with good results, and these trajectories are used to quantize the system. The EBK and BG methods have some success, while periodic trajectory quantization fails. We discuss possible reasons for this failure and future approaches to these problems.