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Accuracy of the semi-classical approximation: the Pullen - Edmonds hamiltonian

S. Graffi, Manfredi, V R, Salasnich, L

Published Sep 28, 1994• 4 citations
OpenAlex

Abstract

A test on the numerical accuracy of the semiclassical approximation as a function of the principal quantum number has been performed for the Pullen--Edmonds model, a two--dimensional, non--integrable, scaling invariant perturbation of the resonant harmonic oscillator. A perturbative interpretation is obtained of the recently observed phenomenon of the accuracy decrease on the approximation of individual energy levels at the increase of the principal quantum number. Moreover, the accuracy provided by the semiclassical approximation formula is on the average the same as that provided by quantum perturbation theory.

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A test on the numerical accuracy of the semiclassical approximation as a function of the principal quantum number has been performed for the Pullen--Edmonds model, a two--dimensional, non--integrable, scaling invariant perturbation of the resonant harmonic oscillator. A perturbative interpretation is obtained of the recently observed phenomenon of the accuracy decrease on the approximation of individual energy levels at the increase of the principal quantum number. Moreover, the accuracy provided by the semiclassical approximation formula is on the average the same as that provided by quantum perturbation theory.
The accuracy of the renormalized perturbation series for anharmonic oscillators and other simple quantum-mechanical models increases with the quantum number when the adjustable parameter is determined by a simple variational criterion. In the semiclassical limit of quantum mechanics such an expansion converges towards the result of the Jeffreys–Wentzel–Kramers–Brillouin method to all orders. The hypervirial and Hellmann–Feynman theorems facilitate the derivation of the semiclassical series from Rayleigh–Schrödinger perturbation theory.
We perform a systematic WKB expansion to all orders for a one-dimensional system with potential . We are able to sum the series to the exact energy spectrum. Then we show that at any finite order the error of the WKB approximation measured in the natural units of the mean energy level spacing does not go to zero when the quantum number goes to infinity. Therefore we make the general conclusion that the semiclassical approximations fail to predict the individual energy levels within a vanishing fraction of the mean energy level spacing.
I introduce, for one degree-of-freedom harmonic oscillator stationary states, a modi-fication of the quasi-classical approximation for expectation values of observables which are polynomial functions of the position and momentum. After time averaging a suit-able function determined by the observable, instead of evaluating the average at the energy eigenvalue, if one then averages over the energy with a certain gamma distribu-tion, one gets more accurate expectation values for large quantum numbers. I consider Monte Carlo evaluations of the averages with the random phase points chosen accord-ing to the respective distributions. Although the Monte Carlo error is greater for the modification than for the quasi-classical approximation when the same number of phase points is used, it is less than that for a Monte Carlo evaluation of a certain exact ex-pression in which the same time averaged function is averaged over the energy with Wigners quasiprobability distribution. PACS. 03.65.Sq- Semiclassical theories and applications. PACS. 02.7O.Lq- Monte Carlo and statistical methods. I.
In this Master's thesis, we give a pedagogical introduction to the semiclassical analysis of wave dynamics in single-band and multi-band systems. We show how the semiclassical evolutions of Wigner functions can approximate the dynamics of wave packet centers and wave packet deformations. Three systems of increasing complexity are considered: the quantum harmonic oscillator and the quantum anharmonic oscillator as single-band systems, and the Dirac oscillator as a two-band system. We explain the origins of the first-order semiclassical corrections (Moyal, Littlejohn-Flynn, and Berry) in the equations of motion and examine their effects on predictive accuracy. Another focus is set on the conditions for validity of the semiclassical analysis. For both the quantum anharmonic and the Dirac oscillators, a dimensionless parameter controlling the accuracy of the approximation is identified. In multi-band systems, the formalism applies only to states within a single adiabatic subspace, which, for the Dirac oscillator, corresponds to an energy branch. This motivates the construction of single-branch almost coherent states: approximately Gaussian wave packets formed by superpositions of states from a single energy branch. Their centers undergo oscillations with an aperiodic envelope. These states enable comparison between semiclassical Wigner function evolution and the commonly used Sundaram-Niu formalism. We show that semiclassical Wigner function evolution captures deformation-related dynamics, including the initial decay of oscillations, which the Sundaram-Niu formalism cannot describe by construction. Additionally, exact quantum evolution reveals partial relocalization of these single-branch almost coherent states, a phenomenon that cannot be captured by the semiclassical evolution.
This thesis is focused on classical and semiclassical approximations of a specific quantum time correlation function, the “quantum fidelity.” Namely, we rigorously study the efficiency of a continuous class of algorithms for the evaluation of its classical limit and both the cost and the error of a particular semiclassical approximation of it. In the physics domain, quantum fidelity can be used to study the cross section of inelastic neutron scattering and phenomena like decoherence and irreversibility in NMR experiments. In chemical physics, quantum fidelity can be employed to compute the spectrum of a quantum state, to evaluate the accuracy of quantum dynamics on an approximate potential energy surface, and to verify the importance of nonadiabatic electronic transitions in molecules. Unfortunately, as for any numerical simulation of a quantum dynamical object, many-dimensional calculations of quantum fidelity are extremely expensive computationally. Classical methods, not including any quantum effect, are generally believed to be efficient approximations for the numerical evaluation of large systems’ properties when quantum effects are not important. We prove that, previous to this research, the computational costs of available algorithms for the simulation of classical fidelity increased exponentially with the number of degrees of freedom and we single out, within a continuous family of algorithms, the only one for which the number of trajectories needed for convergence is independent of the system’s dimensionality. Recently a semiclassical method, called “dephasing representation” (DR), has been proposed to approximate quantum fidelity accurately and efficiently. Although semiclassical methods, approximately including all types of quantum effects, are generally more accurate but much less efficient than classical methods, we prove that for the semiclassical DR there exists at least one algorithm for which the number of trajectories needed for convergence is independent of dimensionality and also that this semiclassical algorithm is even faster than the most efficient classical fidelity algorithm previously singled out. Encouraged by the surprising efficiency of the specific semiclassical method, we investigate the error of the DR compared to the quantum benchmark.
Abstract Path integral formulae for the (p, q) system and (a†, a) of the Bose and Fermi systems can only be calculated exactly in the harmonic oscillator case. Other physical situations require some approximation schemes. In this chapter we try to make explicit calculations for the harmonic oscillator and discuss a perturbation technique and the WKB approximation that is considered to be most suited to the path integral formalism. As an illustrative example, a detailed computation is performed for the case where non-trivial solutions, called instantons, exist in the classical equation of motion.