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The Journal of Chemical Physics

Comparison of quantal, classical, and semiclassical behavior at an isolated avoided crossing

D. W. Noid, Michael L. Koszykowski, R. A. Marcus

Published Mar 15, 1983• 72 citations
Publisher

Abstract

The quantal and classical/semiclassical behavior at an isloated avoided crossing are compared. While the quantum mechanical eigenvalue perturbation parameter plots exhibit the avoided crossing, the corresponding primitive semiclassical eigenvalue plots pass through the intersection. Otherwise, the eigenvalues agree well with the quantum mechanical values. The semiclassical splitting at the intersection is calculated from an appropriate Fourier transform. In the quasiperiodic regime, a quantum state near an avoided crossing is seen to exhibit typically more delocalization than the classical state. However, trajectories near the ‘‘separatrix’’ display a quasiperiodic ‘‘transition’’ between two zeroth order classical states.

DOI
10.1063/1.445127

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The quantal and classical/semiclassical behavior at an isloated avoided crossing are compared. While the quantum mechanical eigenvalue perturbation parameter plots exhibit the avoided crossing, the corresponding primitive semiclassical eigenvalue plots pass through the intersection. Otherwise, the eigenvalues agree well with the quantum mechanical values. The semiclassical splitting at the intersection is calculated from an appropriate Fourier transform. In the quasiperiodic regime, a quantum state near an avoided crossing is seen to exhibit typically more delocalization than the classical state. However, trajectories near the ‘‘separatrix’’ display a quasiperiodic ‘‘transition’’ between two zeroth order classical states.
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.
Abstract We study the Bohmian trajectories of a perturbed two-dimensional quantum harmonic oscillator and examine how avoided crossings in the quantum energy spectrum influence their dynamical behaviour both in non-resonant and resonant cases. Using superpositions of a finite number of eigenstates of the perturbed Hamiltonian, we show that avoided crossings strongly enhance the prevalence of chaotic trajectories within the Born-rule distribution. The use of eigenstates of the full Hamiltonian allows ordered Bohmian trajectories to persist, in contrast to constructions based on unperturbed states. We further compare the Bohmian behaviour with the corresponding classical dynamics at comparable energies, identifying parameter regimes in which the two descriptions exhibit markedly different sensitivity to perturbations.
Using the Wehrl entropy, we study the delocalization in phase space of energy eigenstates in the vicinity of avoided crossings in the Lipkin-Meshkov-Glick model. These avoided crossings, appearing at intermediate energies in a certain parameter region of the model, originate classically from pairs of trajectories lying in different phase-space regions which, contrary to the low-energy regime, are not connected by the discrete parity symmetry of the model. As coupling parameters are varied, a sudden increase of the Wehrl entropy is observed for eigenstates participating in avoided crossings that are close to the critical energy of the excited-state quantum phase transition. This allows us to detect when an avoided crossing is accompanied by a superposition of the pair of classical trajectories in the Husimi function of eigenstates. This superposition yields an enhancement of dynamical tunneling, which is observed by considering initial Bloch states that evolve partially into the partner region of the paired classical trajectories, thus breaking the quantum-classical correspondence in the evolution of observables.
Quantum-mechanical evolution in a slowly varying double-well potential is analyzed in the semiclassical limit to determine the transition probability due to loss of adiabatic invariance of states having energy close to that of a separatrix in the equivalent classical system. Transformation to the rotating-axis basis reduces the problem to the integration of a set of coupled differential equations. In the adiabatic limit the integration is carried out by the method of successive approximations. For adiabatic parameter \ensuremath{\epsilon} of the order of the inverse, 1/N, of the number of quantum states with energy below the separatrix, the spread of the quantum adiabatic invariant is exponentially small in the inverse of the adiabaticity parameter. Surprisingly, the transition to this quantum adiabatic behavior occurs far below the minimum transition frequency of the system.
The evolution mod Psi (t)) of a system with slowly-varying Hamiltonian H( Omega t) depends not only on the slowness parameter Omega but also on Planck's constant h(cross). For systems with two (or more) classically separated phase-space regions which are quantally connected by tunnelling, the curves of instantaneous energy levels display hyperbolic near-degeneracies rather than crossings. In such cases the limits Omega to 0 (h(cross) fixed and small) and h(cross) to 0 ( Omega fixed and small) lead to opposite behaviour of mod Psi (t)). As an illustration, the uniform semiclassical adiabatic behaviour ( Omega and h(cross) small, Omega /h(cross) arbitrary) is calculated exactly for a double-well potential for which one well gets shallower as the other gets deeper.
Recently probabilistic hysteresis in isolated Hamiltonian systems of ultracold atoms has been studied in the limit of large particle numbers, where a semiclassical treatment is adequate. The origin of irreversibility in these sweep experiments, where a control parameter is slowly (adiabatically) tuned back and forth, turned out to be a passage back and forth across a separatrix (integrable case) or a passage in and out of a chaotic sea in phase space (chaotic case). Here we focus on the full quantum mechanical description of the integrable system and show how the semiclassical results emerge in the limit of large particle numbers. Instead of the crossing of a separatrix in phase space, where classical adiabaticity fails, the origin of irreversibility in the quantum system is a series of avoided crossings of the adiabatic energy levels: they become so close that already for modest particle numbers the change of the external parameter has to be unrealistically slow to reach the quantum adiabatic limit of perfectly reversible evolution. For a slow but finite sweep rate we find a broad regime where the quantum results agree with the semiclassical results, but only if besides the limit $N\ensuremath{\rightarrow}\ensuremath{\infty}$ an initial ensemble of states is considered, with sufficient initial energy width. For a single initial energy eigenstate we find in contrast that the backward sweep reveals strong quantum effects even for very large particle numbers.