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Israel Journal of Chemistry

Spin Evolution in the Born‐Oppenheimer Approximation

Jean‐Philippe Ansermet, Klaus Maschke, F. Reuse

Published Dec 1, 2022• 0 citations
Publisher

Abstract

Abstract The first part of this article attempts to highlight in chronological order some prominent papers that have direct connexion with the Born‐Oppenheimer approximation. This timeline successively points to the role of level crossing, the notions of gauge field and geometrical or Berry phase, early experiments that were accounted for with that concept, and its major role in understanding anomalous transport in solids. The second part analyzes the time evolution of states under the adiabatic approximation when the states are spin degenerate. The geometrical phase thus found entails an electron spin evolution. Then, we examine the case of moleclar dynamics. Starting from the Born‐Oppenheimer approximation, we obtain a spin evolution by replacing the classical nuclear positions by their quantum mechanical counterparts in the terms that describe electrostatic interactions between nuclei and electrons.

DOI
10.1002/ijch.202200092

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Abstract The first part of this article attempts to highlight in chronological order some prominent papers that have direct connexion with the Born‐Oppenheimer approximation. This timeline successively points to the role of level crossing, the notions of gauge field and geometrical or Berry phase, early experiments that were accounted for with that concept, and its major role in understanding anomalous transport in solids. The second part analyzes the time evolution of states under the adiabatic approximation when the states are spin degenerate. The geometrical phase thus found entails an electron spin evolution. Then, we examine the case of moleclar dynamics. Starting from the Born‐Oppenheimer approximation, we obtain a spin evolution by replacing the classical nuclear positions by their quantum mechanical counterparts in the terms that describe electrostatic interactions between nuclei and electrons.
By extending the Born-Oppenheimer approximation improved by Wilczek et al. to deal with separation of the spin and space coordinates of a particle in an external field, we generally discuss the direct effects of an induced gauge field and the higher-order corrections to the problem. It is shown that Bitter and Dubbers's experiment about Berry's phase is directly explained as an effect of the induced gauge potential in terms of the first-order approximation in this paper. The higher-order effects appearing in this experiment are also pointed out when the adiabatic conditions are broken.
Geometrical concepts have played an important role in quantum mechanics. In the Schrodinger representation, the Berry–Simon connection and the quantum geometric tensor appear as gauge potentials in the effective Hamiltonian for a heavy system under the Born–Oppenheimer approximation. On the other hand, the Berry phase should arise as the amplitude of each path in the pathintegral formalism. In their pioneering work, Kuratsuji and Iida have developed the treatment of the Born– Oppenheimer approximation in the path integral quantization, where the Berry phase of the light system naturally appears in the effective action for the heavy system. However, they did not derive the gauge potentials themselves in the effective Hamiltonian. In this short note, we show that the gauge potentials which relate to the geometry of the Hilbert space of the light system are also derived in the adiabatic scheme of path integrals. Our result presents the path-integral formalism to consider the effective dynamics of the heavy system under the adiabatic approximation. Let us consider the following Hamiltonian:
The level crossing problem is neatly formulated by the second quantized formulation, which exhibits a hidden local gauge symmetry. The analysis of geometric phases is reduced to a simple diagonalization of the Hamiltonian. If one diagonalizes the geometric terms in the infinitesimal neighborhood of level crossing, the geometric phases become trivial (and thus no monopole singularity) for arbitrarily large but finite time interval TTT. The topological proof of the Longuet-Higgins' phase-change rule, for example, thus fails in the practical Born-Oppenheimer approximation where TTT is identified with the period of the slower system. The crucial difference between the Aharonov-Bohm phase and the geometric phase is explained. It is also noted that the gauge symmetries involved in the adiabatic and non-adiabatic geometric phases are quite different.
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.
By using a second quantized formulation of level crossing, which does not assume adiabatic approximation, a convenient formula for geometric terms including off-diagonal terms is derived. The analysis of geometric phases is reduced to a simple diagonalization of the Hamiltonian in the present formulation. If one diagonalizes the geometric terms in the infinitesimal neighborhood of level crossing, the geometric phases become trivial for any finite time interval T. The topological interpretation of Berry's phase such as the topological proof of phase-change rule thus fails in the practical Born–Oppenheimer approximation, where a large but finite ratio of two time scales is involved.