The fundamental theory of the geometric phase is summarized in a way suitable for use in molecular systems treated by the Born-Oppenheimer approach. Both Abelian and non-Abelian cases are considered. Applications discussd include the Abelian geometric phase associated with an intersection of two electronic potential-energy surfaces; screening of nuclei by the electrons from an external magnetic field; non-Abelian gauge potentials in molecular systems with Kramers degeneracy; and the coupling between different electronic levels (Born-Oppenheimer breakdown) represented as a gauge potential. Experimental tests for these systems are discussed, as well as a number of experiments on spin systems.
The fundamental theory of the geometric phase is summarized in a way suitable for use in molecular systems treated by the Born-Oppenheimer approach. Both Abelian and non-Abelian cases are considered. Applications discussd include the Abelian geometric phase associated with an intersection of two electronic potential-energy surfaces; screening of nuclei by the electrons from an external magnetic field; non-Abelian gauge potentials in molecular systems with Kramers degeneracy; and the coupling between different electronic levels (Born-Oppenheimer breakdown) represented as a gauge potential. Experimental tests for these systems are discussed, as well as a number of experiments on spin systems.
Quantum eigenstates undergoing cyclic changes acquire a phase factor of geometric origin. This phase, known as the Berry phase, or the geometric phase, has found applications in a wide range of disciplines throughout physics, including atomic and molecular physics, condensed matter physics, optics, and classical dynamics. In this article, the basic theory of the geometric phase is presented along with a number of representative applications. The article begins with an account of the geometric phase for cyclic adiabatic evolutions. An elementary derivation is given along with a worked example for two-state systems. The implications of time-reversal are explained, as is the fundamental connection between the geometric phase and energy level degeneracies. We also discuss methods of experimental observation. A brief account is given of geometric magnetism; this is a Lorenz-like force of geometric origin which appears in the dynamics of slow systems coupled to fast ones. A number of theoretical developments of the geometric phase are presented. These include an informal discussion of fibre bundles, and generalizations of the geometric phase to degenerate eigenstates (the nonabelian case) and to nonadiabatic evolution. There follows an account of applications. Manifestations in classical physics include the Hannay angle and kinematic geometric phases. Applications in optics concern polarization dynamics, including the theory and observation of Pancharatnam's phase. Applications in molecular physics include the molecular Aharonov-Bohm effect and nuclear magnetic resonance studies. In condensed matter physics, we discuss the role of the geometric phase in the theory of the quantum Hall effect.
This thesis examines the quantum-mechanical geometric phase with a view toward time reversal symmetry considerations. The idea of time reversal in quantum mechanics is investigated, disagreements and inconsistencies in the literature are examined, and the action of the time reversal operator is extended to time-dependent Hamiltonians. With this background, and using a definition of time reversal symmetry based on the evolution operator, I demonstrate that the existence of a non-zero geometric phase can in all cases be attributed to a breakdown of time reversal symmetry in some form. This result holds for both adiabatic and nonadiabatic evolutions, and for arbitrary dimensional parameter spaces. I explore the role of the geometric phase in a two-level Kramers system described by a parameter-dependent Hamiltonian such that the two levels can become degenerate for some value of the parameters, and discuss, from a mathematical point of view, the monopole geometric potential that results. I then extend this analysis by considering a pair of Kramers doublets, each doublet degenerate due to time reversal symmetry, where the parameters can be chosen so that each of the pair of doublets becomes degenerate with the other. I find the explicit functional forms for the two resulting nonabelian geometric gauge potentials and show that they can be identified exactly with the only two gauge-inequivalent SU(2) monopole potentials of Yang. Furthermore, following a conformal transformation these potentials can be mapped to those of the SU(2) instanton/anti-instanton pair. Finally I examine the relevance of the geometric phase to the molecular physics of time-odd systems. Time-odd coupling in molecular physics is a much under-studied area, with many potentially interesting results. Specifically I study time-odd coupling in Jahn-Teller systems under the Born-Oppenheimer approximation, where the electronic position states are coupled to the lattice momentum rather than the usual time-even lattice position. As an example I solve the E ⊗ (b₁ ⊕ b₂ ⊕ a₂) Jahn-Teller system exactly, showing that once again monopole-like geometric potentials arise, and comment on how this affects the angular momentum of the lattice subsystem.
There exists a geometric phase for a quantum state during the adiabatic evolution of the system. If the adiabatic procedure happens between the system and the environment interacting with it similar to Born-Oppenheimer (BO) approximation, we can introduce a temperature into the environment, which can be regarded as in an equilibrium state. Then a temperature-dependent geometric phase can be obtained for the system, which originates from the Abelian gauge potential induced by the BO approximation. This gauge potential contributes to the effective potential of the system, which is temperature dependent, too. Finally, we demonstrate them using an example of H_2^+ ion system.
The Born-Oppenheimer electronic wave function ${\mathrm{\ensuremath{\Phi}}}_{R}^{\text{BO}}(r)$ picks up a topological phase factor $\ifmmode\pm\else\textpm\fi{}1$, a special case of Berry phase, when it is transported around a conical intersection of two adiabatic potential energy surfaces in R space. We show that this topological quantity reverts to a geometric quantity ${e}^{i\ensuremath{\gamma}}$ if the geometric phase $\ensuremath{\gamma}=\ensuremath{\oint}\mathrm{Im}\ensuremath{\langle}{\mathrm{\ensuremath{\Phi}}}_{R}|{\mathbf{\ensuremath{\nabla}}}_{\ensuremath{\mu}}{\mathrm{\ensuremath{\Phi}}}_{R}\ensuremath{\rangle}\ifmmode\cdot\else\textperiodcentered\fi{}d{\mathbf{R}}_{\ensuremath{\mu}}$ is evaluated with the conditional electronic wave function ${\mathrm{\ensuremath{\Phi}}}_{R}(r)$ from the exact electron-nuclear factorization ${\mathrm{\ensuremath{\Phi}}}_{R}(r)\ensuremath{\chi}(R)$ instead of the adiabatic function ${\mathrm{\ensuremath{\Phi}}}_{R}^{\text{BO}}(r)$. A model of a pseudorotating triatomic molecule, also applicable to dynamical Jahn-Teller ions in bulk crystals, provides examples of nontrivial induced vector potentials and molecular geometric phase from the exact factorization. The induced vector potential gives a contribution to the circulating nuclear current that cannot be removed by a gauge transformation. The exact potential energy surface is calculated and found to contain a term depending on the Fubini-Study metric for the conditional electronic wave function.
Geometric phase is an interesting topic that is germane to numerous and varied research areas: molecules, optics, quantum computing, quantum Hall effect, graphene, and so on. It exists only when the system of interest interacts with something it perceives as exterior. An isolated system cannot display geometric phase. This article addresses geometric phase in polyatomic molecules from a gauge field theory perspective. Gauge field theory was introduced in electrodynamics by Fock and examined assiduously by Weyl. It yields the gauge field A(μ), particle-field couplings, and the Aharonov-Bohm phase, while Yang-Mills theory, the cornerstone of the standard model of physics, is a template for non-Abelian gauge symmetries. Electronic structure theory, including nonadiabaticity, is a non-Abelian gauge field theory with matrix-valued covariant derivative. Because the wave function of an isolated molecule must be single-valued, its global U(1) symmetry cannot be gauged, i.e., products of nuclear and electron functions such as χ(n)ψ(n) are forbidden from undergoing local phase transformation on R, where R denotes nuclear degrees of freedom. On the other hand, the synchronous transformations (first noted by Mead and Truhlar): ψ(n)→ψ(n)e(iζ) and simultaneously χ(n)→χ(n)e(-iζ), preserve single-valuedness and enable wave functions in each subspace to undergo phase transformation on R. Thus, each subspace is compatible with a U(1) gauge field theory. The central mathematical object is Berry's adiabatic connection i<n|∇n>, which serves as a communication link between the two subsystems. It is shown that additions to the connection according to the gauge principle are, in fact, manifestations of the synchronous (e(iζ)/e(-iζ)) nature of the ψ(n) and χ(n) phase transformations. Two important U(1) connections are reviewed: qA(μ) from electrodynamics and Berry's connection. The gauging of SU(2) and SU(3) is reviewed and then used with molecules. The largest gauge group applicable in the immediate vicinity of a two-state intersection is U(2), which factors to U(1) × SU(2). Gauging SU(2) yields three fields, whereas U(1) is not gauged, as the result cannot be brought into registry with electronic structure theory, and there are other problems as well. A parallel with spontaneous symmetry breaking in electroweak theory is noted. Loss of SU(2) symmetry as the energy gap between adiabats increases yields the inter-related U(1) symmetries of the upper and lower adiabats, with spinor character imprinted in the vicinity of the degeneracy.
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.