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Physical review. D. Particles, fields, gravitation, and cosmology/Physical review. D. Particles and fields

Coupled Anharmonic Oscillators. II. Unequal-Mass Case

T. Banks, Carl M. Bender

Published Nov 15, 1973• 137 citations
Publisher

Abstract

We develop a general formalism for calculating the large-order behavior of perturbation theory for quantized systems of unequal-mass coupled anharmonic oscillators. Our technique is based on a generalization of the semiclassical approximation which was used to study equal-mass oscillators in the first paper of this series. The unequal-mass problem is much more difficult because the path which minimizes the classical action is not a straight line. Assuming that this tunneling path is known, we derive a general expression for the physical-optics approximation to the wave function of a tunneling particle. This derivation rests on the construction of a WKB approximation in curved space. We thus completely reduce the general quantum problem to the much simpler classical one of determining the path. Then we present a perturbation scheme for finding the classical path for systems of oscillators whose masses only differ by a small amount. Finally, we illustrate our techniques by solving a two-mode unequal-mass oscillator and comparing these results with a computer calculation. Our theoretical predictions and numerical calculations agree.

DOI
10.1103/physrevd.8.3366

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We develop a general formalism for calculating the large-order behavior of perturbation theory for quantized systems of unequal-mass coupled anharmonic oscillators. Our technique is based on a generalization of the semiclassical approximation which was used to study equal-mass oscillators in the first paper of this series. The unequal-mass problem is much more difficult because the path which minimizes the classical action is not a straight line. Assuming that this tunneling path is known, we derive a general expression for the physical-optics approximation to the wave function of a tunneling particle. This derivation rests on the construction of a WKB approximation in curved space. We thus completely reduce the general quantum problem to the much simpler classical one of determining the path. Then we present a perturbation scheme for finding the classical path for systems of oscillators whose masses only differ by a small amount. Finally, we illustrate our techniques by solving a two-mode unequal-mass oscillator and comparing these results with a computer calculation. Our theoretical predictions and numerical calculations agree.
Several techniques to solve a hierarchical set of equations of motion for propagating a reduced density matrix coupled to a thermal bath have been developed in recent years. This is either done using the path integral technique as in the original proposal by Tanimura and Kubo [J. Phys. Soc. Jpn. 58, 101 (1998)] or by the use of stochastic fields as done by Yan et al. [Chem. Phys. Lett. 395, 216 (2004)]. Based on the latter ansatz a compact derivation of the hierarchy using a decomposition of the spectral density function is given in the present contribution. The method is applied to calculate the time evolution of the reduced density matrix describing the motion in a harmonic, an anharmonic, and two coupled oscillators where each system is coupled to a thermal bath. Calculations to several orders in the system-bath coupling with two different truncations of the hierarchy are performed. The respective density matrices are used to calculate the time evolution of various system properties and the results are compared and discussed with a special focus on the convergence with respect to the truncation scheme applied.
This is an investigation of the energy levels and wavefunctions of an anharmonic oscillator characterised by the potential 1/2 (omega 2 q 2 + lambda q 4 ). As a lowest-order approximation an extremely simple formula for energy levels, E i (0) = (i + 1/2)1/4(3/alpha i + alpha i ), is derived (i being the quantum number of the energy level), which covers any (lambda, i). alpha i is the real positive root of a cubic equation: y i alpha i 3 + alpha i 2 - 1 = 0, with y i = 6lambda(2i 2 + 2i + 1)/(2i+1). This formula reproduces the exact energy levels within an error of about 1% for any ( lambda ,i) (the worst case is 2% for i = 0, lambda to infinity). Systematically higher orders of this perturbation theory are developed, which contains the 'usual' perturbation theory for the limiting case of small lambda , but this perturbation theory is valid for any (i, lambda). The second-order perturbation theory reduces the errors of our lowest-order results by a factor of about 1/5 in general. Various ranges (large, intermediate, small) of (i, lambda ) are investigated and compared with the exact values obtained by the Montroll group (1975, 1978). For i = 0, 1, even the fourth-order perturbation calculation can be elaborated explicitly, which reduces the error to about 0.01% for any lambda . For small lambda it gives correct numerical coefficients up to lambda 4 terms, as it should.
Conventional weak-coupling perturbation theory suffers from problems that arise from the resonant coupling of successive orders in the perturbation series. Multiple-scale perturbation theory avoids such problems by implicitly performing an infinite reordering and resummation of the conventional perturbation series. Multiple-scale analysis provides a good description of the classical anharmonic oscillator. Here, it is extended to study the Heisenberg operator equations of motion for the quantum anharmonic oscillator. The analysis yields a system of nonlinear operator differential equations, which is solved exactly. The solution provides an operator mass renormalization of the theory.
This paper shows how to calculate the terms of a semiclassical (WKB) expansion of the quantum-mechanical propagator corresponding to the quartic anharmonic-oscillator potential, V=mω2q2/2 +λq4/4. This nonperturbative treatment expresses each term in the series as a path integral, which is then evaluated in the framework of a formalism, introduced by C. DeWitt-Morette, which does not entail the usual time-slicing operation followed by a limiting procedure. The Gaussian measure used absorbs all the quadratic terms in the expansion of the action functional about a classical path. The covariance of this Gaussian measure is Feynman’s Green function for the small-disturbance operator of the system. This function can be obtained by varying the constants of integration in the classical solution, and therefore the coefficients of the expansion depend only on this classical solution. If the latter is chosen to be the one which tends to its harmonic counterpart when λ→0, then it is seen that the propagator also tends to its harmonic counterpart when λ→0.
The dynamics of two coupled oscillators can become quite complex if anharmonic potential energy functions are employed. This type of system therefore represents a good model for an investigation of the performance of mixed quantum-classical methods. In this work, the motion of two coupled particles with a mass ratio of one to ten is studied with three different mixed quantum-classical methods in the presence of anharmonic potential terms for a comparison with exact quantum mechanical calculations. The mixed quantum-classical approaches include the multitrajectory Ehrenfest, the mixed quantum-classical Bohmian (MQCB), and the so-called coupled Schrödinger equations (CSE) formalisms. The analysis shows that while the description of a weakly anharmonic system by the Ehrenfest and MQCB schemes is accurate if proper sampling techniques are applied, both approximations break down rapidly if the anharmonic terms are increased. The performance of the simple CSE prescription, which corresponds to a reduction of the full two-dimensional wave function to two one-dimensional wave functions representing two quantum oscillators coupled via the potential energy in a classical fashion, decreases if the width of the initial wave packet is enlarged. The dependence of the CSE method on the diffuseness of the initial wave packet is therefore opposite to that of the MQCB method, which is more accurate for wide wave packets. Overall, the multitrajectory Ehrenfest ansatz is found to be most successful in reproducing the exact quantum results.