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The Journal of Chemical Physics

Inclusion of the geometric phase in quantum reactive scattering calculations: A variational formulation

Xudong T. Wu, Róbert E. Wyatt, Michael J. D’Mello

Published Aug 15, 1994• 29 citations
Publisher

Abstract

We present a method for including the geometric phase in quantum reactive scattering computations based on the log derivative version of the Kohn variational principle. A new variational functional is developed which includes the influence of the geometric phase through modifications in the momentum operators. The system investigated is a two-dimensional reactive scattering model which includes the vector potential induced by the magnetic field of an infinitely long solenoid. The coordinates used in this model are analogous to Jacobi coordinates used in atom–diatom systems. Some interesting features of this study include the gauge invariance of the scattering probabilities, symmetry adaptation of the wave function, and the behavior of the probability density in the presence of the geometric phase.

DOI
10.1063/1.467608

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We present a method for including the geometric phase in quantum reactive scattering computations based on the log derivative version of the Kohn variational principle. A new variational functional is developed which includes the influence of the geometric phase through modifications in the momentum operators. The system investigated is a two-dimensional reactive scattering model which includes the vector potential induced by the magnetic field of an infinitely long solenoid. The coordinates used in this model are analogous to Jacobi coordinates used in atom–diatom systems. Some interesting features of this study include the gauge invariance of the scattering probabilities, symmetry adaptation of the wave function, and the behavior of the probability density in the presence of the geometric phase.
Traditional approaches to the asymptotic behavior of coupled wave equations have difficulties in the formulation of a consistent version of the Bohr-Sommerfeld quantization conditions. These difficulties can be circumvented by using the Weyl calculus to diagonalize the matrix of wave operators. In analyzing the diagonalized wave equations, geometric phases enter in an important way, especially in the development of Bohr-Sommerfeld quantization rules. It turns out that a version of Berry's phase is incorporated into the symplectic structure in the ray phase space, influencing the classical Hamiltonian orbits, the construction of solutions to the Hamiltonian-Jacobi equation, and the computation of action integrals. Noncanonical coordinates in the ray phase space are useful in carrying out these calculations and in making the construction of eigenvalues and wave functions manifestly gauge invariant.
We introduce and analyze several low-dimensional scattering systems that exhibit geometric phase phenomena. The systems are fully solvable and we compare accurate solutions of them with those obtained in a Born-Oppenheimer projection approximation. We illustrate how geometric magnetism manifests in them, and explore the relationship between solutions obtained in the diabatic and adiabatic pictures. We provide an example, involving a neutral atom dressed by an external field, in which the system mimics the behavior of a charged particle that interacts with, and is scattered by, a ferromagnetic material. We also introduce a similar system that exhibits Aharonov-Bohm scattering. We propose possible practical applications. We provide a theoretical approach that underscores universality in the appearance of geometric gauge forces. We do not insist on degeneracies in the adiabatic Hamiltonian, and we posit that the emergence of geometric gauge forces is a consequence of symmetry breaking in the latter.
An introduction to topology in electrodynamics and the geometric phase con- cept is given. The form-invariance of the field-coupled Dirac equation is demon- strated, and it is shown, starting from the free Dirac equation, that demand of local phase invariance of the wave function dictates the presence of an elec- tromagnetic field. Afterwards the Dirac phase factor, Φ( C ), for a fixed-time loop is defined and discussed. It appears from The Principle of Local Phase Invariance that only the transverse part of the vector potential contributes to Φ( C ). The conditions ∇ × A T = 0 and ∇ · A T = 0 [A T being the transverse vector potential] in a certain finite spatial domain Ω do not imply that A T = 0 necessarily in Ω, as a certain integration involving A T over the domain outside Ω shows. The vector potential of a magnetic string with curvature and torsion is derived, and from this potential the result for a rectilinear magnetic string is obtained, In turn the Aharonov-Bohm effect is derived for a magnetic flux tube. Starting from the evolution operator in quantum physics an adiabatic theorem is established, and Berry's adiabatic geometric phase is introduced and discussed. An extended discussion shows that a geometric phase, called the Aharonov-Anandan phase, not restricted by the adiabatic principle can be introduced.
This work presents a rigorous mathematical framework for phase dynamics in configuration space. All physical dynamics are derived from a smooth phase field Φ without assuming forces, particles, or fundamental time. The framework introduces the Euler–Phase equation, derives the unique quantum potential, and recovers classical mechanics in the limit κ → 0. It includes explicit mappings to Hamilton–Jacobi and Madelung formulations, gauge symmetry analysis, circulation quantization, and a comparison of Phase Dynamics with classical and quantum mechanics. This unified approach generalizes both CM and QM, allowing topologically nontrivial and multi-valued phase structures.
In the present paper the quantum mechanical representation in phase space introduced by Torres-Vega and Frederick (1993 J. Chem. Phys. 98 3103) has been successfully applied to the phase space description of the quantum potential scattering. 3D potential scattering is formulated from the view-points of the wave function and density operator in this new quantum phase-space representation. It is found that in the region where the potential acts predominantly, the scattered part of the wave function or density in quantum phase space depends closely not only on the potential, but also on a non-locality factor arising from the use of the eigenfunctions of the coordinate and momentum operators in the phase-space representation. Transition from the present formulation to the classical scattering is made.
The physics underlying the magnetization process of quantum antiferromagnets is revisited from the viewpoint of geometric phases. A continuum variant of the Lieb-Schultz-Mattis-type approach to the problem is put forth, where the commensurability condition of Oshikawa et al. derives from a Berry connection formulation of the system's crystal momentum. We then go on to formulate an effective field theory which can deal with higher dimensional cases as well. We find that a topological term, whose principle function is to assign Berry phase factors to space-time vortex objects, ultimately controls the magnetic behavior of the system. We further show how our effective action maps into a Z2{\mathbf{Z}}_{2}Z2​ gauge theory under certain conditions, which in turn allows for the occurrence of a fractionalized phase with topological order.