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Physical Review A

Diagonalization of multicomponent wave equations with a Born-Oppenheimer example

Stefan Weigert, Robert G. Littlejohn

Published May 1, 1993• 50 citations
Publisher

Abstract

A general method to decouple multicomponent linear wave equations is presented. First, the Weyl calculus is used to transform operator relations into relations between c-number valued matrices. Then it is shown that the symbol representing the wave operator can be diagonalized systematically up to arbitrary order in an appropriate expansion parameter. After transforming the symbols back to operators, the original problem is reduced to solving a set of linear uncoupled scalar wave equations. The procedure is exemplified for a particle with a Born-Oppenheimer-type Hamiltonian valid through second order in \ensuremath{\Elzxh}. The resulting effective scalar Hamiltonians are seen to contain an additional velocity-dependent potential. This contribution has not been reported in recent studies investigating the adiabatic motion of a neutral particle moving in an inhomogeneous magnetic field. Finally, the relation of the general method to standard quantum-mechanical perturbation theory is discussed.

DOI
10.1103/physreva.47.3506

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A general method to decouple multicomponent linear wave equations is presented. First, the Weyl calculus is used to transform operator relations into relations between c-number valued matrices. Then it is shown that the symbol representing the wave operator can be diagonalized systematically up to arbitrary order in an appropriate expansion parameter. After transforming the symbols back to operators, the original problem is reduced to solving a set of linear uncoupled scalar wave equations. The procedure is exemplified for a particle with a Born-Oppenheimer-type Hamiltonian valid through second order in \ensuremath{\Elzxh}. The resulting effective scalar Hamiltonians are seen to contain an additional velocity-dependent potential. This contribution has not been reported in recent studies investigating the adiabatic motion of a neutral particle moving in an inhomogeneous magnetic field. Finally, the relation of the general method to standard quantum-mechanical perturbation theory is discussed.
A systematic perturbation scheme is developed for approximate solutions to the time-dependent Schroedinger equation with a space-adiabatic Hamiltonian. For a particular isolated energy band, the basic approach is to separate kinematics from dynamics. The kinematics is defined through a subspace of the full Hilbert space for which transitions to other band subspaces are suppressed to all orders and the dynamics operates in that subspace in terms of an effective intraband Hamiltonian. As novel applications we discuss the Born-Oppenheimer theory to second order and derive the nonperturbative definition of the g-factor of the electron within nonrelativistic quantum electrodynamics.
Hamiltonians whose symbols are not simply real valued, but matrix or, more generally, endomorphism valued functions appear in many places in physics, examples being the Dirac equation, multicomponent wave equations like electrodynamics in media, and Yang-Mills theories, and the Born-Oppenheimer approximation in molecular physics. The aim of this paper is to give a completely geometric approach to the WKB approximation od such systems, and to reduce the problem ``as far as possible'' to the scalar case. A star-product formulation of quantum mechanics proves to be particularly useful in this context. As opposed to other approaches in the literature which restrict themselves to the use of the Moyal product and thus to the study of trivial bundles (or local trivializations) over ℜ2n\real^{2n}ℜ2n, we will consider general bundles over arbitrary symplectic manifolds. Here, Fedosov's construction \cite{fedosov} will be the adequate tool, since it gives an explicit construction for star products in this general setting.
It is known that in the WKB approximation of multicomponent systems like Dirac equation or Born-Oppenheimer approximation, an additional phase appears apart from the Berry phase. So far, this phase was only examined in special cases, or under certain restrictive assumptions, namely that the eigenspaces of the matrix or endomorphism valued symbol of the Hamiltonian form trivial bundles. We give a completely global derivation of this phase which does not depend on any choice of local trivializing sections. This is achieved using a star product approach to quantization. Furthermore, we give a systematic and global approach to a reduction of the problem to a problem defined completely on the different ``polarizations''. Finally, we discuss to what extent it is actually possible to reduce the problem to a really scalar one, and make some comments on obstructions to the existence of global quasiclassical states.
It is known that in the Wentzel–Kramers–Brillouin approximation of multicomponent systems like the Dirac equation or Born–Oppenheimer approximation, an additional phase appears apart from the Berry phase. So far, this phase was only examined in special cases, or under certain restrictive assumptions, namely, that the eigenspaces of the matrix or endomorphism valued symbol of the Hamiltonian form trivial bundles. We give a completely global derivation of this phase which does not depend on any choice of local trivializing sections. This is achieved using a star product approach to quantization. Furthermore, we give a systematic and global approach to a reduction of the problem to a problem defined completely on the different “polarizations.” Finally, we discuss to what extent it is actually possible to reduce the problem to a really scalar one, and make some comments on obstructions to the existence of global quasiclassical states.
We study the quantum foundations of a theory of large amplitude collective motion for a Hamiltonian expressed in terms of canonical variables. In previous work the separation into slow and fast (collective and noncollective) variables was carried out without the explicit intervention of the Born-Oppenheimer approach. The addition of the Born-Oppenheimer assumption not only provides support for the results found previously in leading approximation, but also facilitates an extension of the theory to include an approximate description of the fast variables and their interaction with the slow ones. Among other corrections, one encounters the Berry vector and scalar potential. The formalism is illustrated with the aid of some simple examples, where the potentials in question are actually evaluated and where the accuracy of the Born-Oppenheimer approximation is tested. Variational formulations of both Hamiltonian and Lagrangian type are described for the equations of motion for the slow variables.