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arXiv:physics/0604213 · Physical Review Letters

Detecting Level Crossings without Looking at the Spectrum

Mishkatul Bhattacharya, Chandra Raman

Published Oct 4, 2006• 17 citations
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Abstract

In many physical systems it is important to be aware of the crossings and avoided crossings which occur when eigenvalues of a physical observable are varied using an external parameter. We have discovered a powerful algebraic method of finding such crossings via a mapping to the problem of locating the roots of a polynomial in that parameter. We demonstrate our method on atoms and molecules in a magnetic field, where it has implications in the search for Feshbach resonances. In the atomic case our method allows us to point out a new class of invariants of the Breit-Rabi Hamiltonian of magnetic resonance. In the case of molecules, it enables us to find curve crossings with practically no knowledge of the corresponding Born-Oppenheimer potentials.

DOI
10.1103/physrevlett.97.140405

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In many physical systems it is important to be aware of the crossings and avoided crossings which occur when eigenvalues of a physical observable are varied using an external parameter. We have discovered a powerful algebraic method of finding such crossings via a mapping to the problem of locating the roots of a polynomial in that parameter. We demonstrate our method on atoms and molecules in a magnetic field, where it has implications in the search for Feshbach resonances. In the atomic case our method allows us to point out a new class of invariants of the Breit-Rabi Hamiltonian of magnetic resonance. In the case of molecules, it enables us to find curve crossings with practically no knowledge of the corresponding Born-Oppenheimer potentials.
A number of interesting phenomena occur at points where the energy levels of an atom or a molecule (anti) cross as a function of some parameter such as an external field. In a previous paper [M. Bhattacharya and C. Raman, Phys. Rev. Lett. 97, 140405 (2006)] we have outlined powerful mathematical techniques useful in identifying the parameter values at which such (avoided) crossings occur. In the accompanying article [M. Bhattacharya and C. Raman, Phys. Rev A 75, 033405 (2007)] we have developed the mathematical basis of these algebraic techniques in some detail. In this article we apply these level-crossing methods to the spectra of atoms and molecules in a magnetic field. In the case of atoms the final result is the derivation of a class of invariants of the Breit-Rabi Hamiltonian of magnetic resonance. These invariants completely describe the parametric symmetries of the Hamiltonian. In the case of molecules we present an indicator which can tell when the Born-Oppenheimer approximation breaks down without using any information about the molecular potentials other than the fact that they are real. We frame our discussion in the context of Feshbach resonances in the atom-pair $^{23}\mathrm{Na}\text{\ensuremath{-}}^{85}\mathrm{Rb}$ which are of current interest.
Collision properties of atoms and molecules in low temperature gases can be controlled by applying an external magnetic or electric field. The external field shifts the energy levels of the colliding particles, which gives rise to Feshbach resonances modifying the scattering cross sections. The resonances occur at particular magnitudes of the external field, where a bound state of the collision complex is degenerate with a scattering state. The positions of the resonances in the external field are usually identified by computing either the scattering cross sections or the bound states of the collision complex as functions of the external field magnitude. We propose a more efficient method for locating Feshbach resonances that requires neither of these computations. In particular, we show that the positions of Feshbach resonances can be identified by computing the log-derivative of the total wave function in a classically allowed region as a function of the external field strength. This procedure is particularly useful for locating narrow Feshbach resonances that may be hard to identify with the other methods.
The relation between level crossings, entanglement, and Berry phases is investigated for the Breit-Rabi Hamiltonian of hydrogen and sodium atoms, describing a hyperfine interaction of electron and nuclear spins in a magnetic field. It is shown that the entanglement between nuclear and electron spins is maximum at avoided crossings. An entangled state encircling avoided crossings acquires a marginal Berry phase of a subsystem like an instantaneous eigenstate moving around real crossings accumulates a Berry phase. Especially, the nodal points of a marginal Berry phase correspond to the avoided crossing points.
For a polynomial potential with resonant fundamental frequencies (1:2 and 1:3 resonances), quantum avoided crossings can occur when quantum eigenvalues are plotted versus a parameter in the Hamiltonian. In the present paper, primitive (EBK) semiclassical behavior at the quantum avoided crossing is reinvestigated, using the exact analytical calculation of the action integrals, which was devised recently [Chem. Phys. 185, 263 (1994)] for an approximate resonance Hamiltonian that can be deduced from the exact polynomial Hamiltonian by low order perturbation theory. The previously reported behavior, that is semiclassical levels passing through the intersection instead of avoiding each other, is shown to happen if there exist two superimposed branches in the plot of the second action integral ℐ2 as a function of the energy. These results are interpreted in terms of semiclassical diabatic basis and of quantum dynamical tunneling. In contrast, if the semiclassical system enters the (anti)crossing region with semiclassical quantum numbers ℐ2 which do not lie on superimposed branches of the plot, it is shown that at least one, and possibly two, level(s) must cross the separatrix, that is pass from the inside to the outside of the resonance region (or conversely) in order to adapt to the quantum avoided crossing. This causes (i) corresponding semiclassical quantum number ℐ2 to change (ii) the close correspondence between quantum and semiclassical mechanics to break down.
In the standard (Hermitian) formalism of quantum mechanics, usually when a potential parameter is varied the crossing of energy levels with the same symmetry is avoided. However, within the framework of the non-Hermitian formalism it is possible that two (or even more) complex eigenvalues with the same symmetry will cross. At the crossing point the eigenvalues are degenerate and this is accompanied by the coalescence of the eigenfunctions (or eigenvectors). Therefore, we may term this special situation as a non-Hermitian degeneracy. This special situation is associated with a branch point in the complex energy plane which is commonly termed an “exceptional point” in the spectrum of the non-Hermitian Hamiltonian. With respect to the c-product defined for non-Hermitian operators (matrices) in Chapter 6, the degenerate eigenstate is self-orthogonal. Since a branch point in the spectrum is removed by any infinitesimally small external perturbation, it seems to be inaccessible experimentally and may be considered just as a mathematical object rather than a physical one. However, as we will show here, by varying the potential parameters the existence of a branch point is reflected in the measurement of the geometrical phases also known as Berry phases. It should be stressed here that while in our case the geometrical phase results from a coalescence of eigenfunctions of a non-Hermitian Hamiltonian, the so-called Berry phase phenomenon occurs also within the Hermitian formalism of quantum mechanics when the eigenvalues of the molecular Hamiltonian in the Born–Oppenheimer approximation are degenerate for specific geometry of the poly-atomic molecule.