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arXiv:quant-ph/0601135 · Physical Review A

Determination of the border between “shallow” and “deep” tunneling regions for the Herman-Kluk method by the asymptotic approach

Atushi Tanaka

Published Feb 21, 2006• 6 citations
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Abstract

The evaluation of a tunneling tail by the Herman-Kluk method, which is a quasiclassical way to compute quantum dynamics, is examined by asymptotic analysis. In the shallower part of the tail, as well as in the classically allowed region, it is shown that the leading terms of semiclassical evaluations of quantum theory and the Herman-Kluk formula agree, which is known as an asymptotic equivalence. In the deeper part, it is shown that the asymptotic equivalence breaks down, due to the emergence of unusual ``tunneling trajectory,'' which is an artifact of the Herman-Kluk method.

DOI
10.1103/physreva.73.024101

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Tunneling through the one-dimensional Eckart barrier is treated by applying a higher order semiclassical approximation which adds corrections proportional to powers of ℏ to the Herman–Kluk (HK) initial value approximation. Although the usual, zero-order HK treatment is very poor in this case, the first- and second-order corrections substantially improve the accuracy of the computed tunneling probabilities. To investigate how this works, the HK expression is shown to be equivalent, for the present purposes, to a formula involving a single integral over the initial momentum, with an integrand that has a simple analytical form. Similarly, the most important part of the first-order correction term is shown to be expressible in a very simple form. For a particular range of energies, the integral can be analyzed in terms of a steepest descent treatment along a path through a caustic. In this way, it is verified that the zero-order approximation does not approach the correct classical limit as ℏ → 0, but the first-order term, which does not vanish in this limit, improves the accuracy of the result. More generally, the corrections of each order contain terms that are of all orders in ℏ 1/3 , including those that are O (ℏ 0 ) and which survive in the classical limit. The infinite sum over such terms is performed analytically and shown to yield the correct classical limit for the tunneling amplitude.

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The semiclassical Herman–Kluk initial value approximation of the quantum-mechanical propagator, which is heavily used in dynamical studies of atomic and molecular systems, takes into account nonlinearity of the underlying classical dynamics by using multiple classical initial value solutions. In applications to the propagation of Gaussian wavepackets non-Gaussian distortions in the course of time and therefore a realistic description of the quantum dynamics are possible. This is in contrast to the single-trajectory approximations investigated in a recent paper by Baranger et al , one of which was erroneously termed Herman–Kluk approximation.

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Reply to Comment on Semiclassical approximations in phase space with coherent states

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The Herman–Kluk (HK) formula was shown in (Baranger et al J. Phys. A: Math. Gen. 34 7227 ) not to be a correct semiclassical limit of an exact quantum mechanical formula. Two previous attempts to derive it using semiclassical arguments contain serious errors. These statements are left totally untouched by Herman and Grossmann's comment. They argue that the formula which we found to be at fault is not the one that should be called the HK formula. However, the formula we criticized is definitely one of the steps, in fact the main step, in these two published derivations of the HK formula. Very recently, a new derivation was published by Miller. It is interesting, but it is not semiclassical.

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A central challenge to the semiclassical description of quantum mechanics is the quantum phenomenon of "deep" tunneling. Here we show that real time classical trajectories suffice to account correctly even for deep quantum tunneling, using a recently formulated semiclassical initial value representation series of the quantum propagator and a prefactor free semiclassical propagator. Deep quantum tunneling is effected through what we term as coherent classical paths which are composed of one or more classical trajectories that lead from reactant to product but are discontinuous along the way. The end and initial phase space points of consecutive classical trajectories contributing to the coherent path are close to each other in the sense that the distance between them is weighted by a coherent state overlap matrix element. Results are presented for thermal and energy dependent tunneling through a symmetric Eckart barrier.

Physical Review Letters•Sep 27, 2004•31 citations
The evaluation of a tunneling tail by the Herman-Kluk method, which is a quasiclassical way to compute quantum dynamics, is examined by asymptotic analysis. In the shallower part of the tail, as well as in the classically allowed region, it is shown that the leading terms of semiclassical evaluations of quantum theory and the Herman-Kluk formula agree, which is known as an asymptotic equivalence. In the deeper part, it is shown that the asymptotic equivalence breaks down, due to the emergence of unusual ``tunneling trajectory,'' which is an artifact of the Herman-Kluk method.
Tunneling through the one-dimensional Eckart barrier is treated by applying a higher order semiclassical approximation which adds corrections proportional to powers of ℏ to the Herman–Kluk (HK) initial value approximation. Although the usual, zero-order HK treatment is very poor in this case, the first- and second-order corrections substantially improve the accuracy of the computed tunneling probabilities. To investigate how this works, the HK expression is shown to be equivalent, for the present purposes, to a formula involving a single integral over the initial momentum, with an integrand that has a simple analytical form. Similarly, the most important part of the first-order correction term is shown to be expressible in a very simple form. For a particular range of energies, the integral can be analyzed in terms of a steepest descent treatment along a path through a caustic. In this way, it is verified that the zero-order approximation does not approach the correct classical limit as ℏ → 0, but the first-order term, which does not vanish in this limit, improves the accuracy of the result. More generally, the corrections of each order contain terms that are of all orders in ℏ 1/3 , including those that are O (ℏ 0 ) and which survive in the classical limit. The infinite sum over such terms is performed analytically and shown to yield the correct classical limit for the tunneling amplitude.
We present a time-dependent semiclassical method based on quantum trajectories. Quantum-mechanical effects are described via the quantum potential computed from the wave function density approximated as a linear combination of Gaussian fitting functions. The number of the fitting functions determines the accuracy of the approximate quantum potential (AQP). One Gaussian fit reproduces time-evolution of a Gaussian wave packet in a parabolic potential. The limit of the large number of fitting Gaussians and trajectories gives the full quantum-mechanical result. The method is systematically improvable from classical to fully quantum. The fitting procedure is implemented as a gradient minimization. We also compare AQP method to the widely used semiclassical propagator of Herman and Kluk by computing energy-resolved transmission probabilities for the Eckart barrier from the wave packet time-correlation functions. We find the results obtained with the Herman–Kluk propagator to be essentially equivalent to those of AQP method with a one-Gaussian density fit for several barrier widths.
The semiclassical Herman–Kluk initial value approximation of the quantum-mechanical propagator, which is heavily used in dynamical studies of atomic and molecular systems, takes into account nonlinearity of the underlying classical dynamics by using multiple classical initial value solutions. In applications to the propagation of Gaussian wavepackets non-Gaussian distortions in the course of time and therefore a realistic description of the quantum dynamics are possible. This is in contrast to the single-trajectory approximations investigated in a recent paper by Baranger et al , one of which was erroneously termed Herman–Kluk approximation.
The Herman–Kluk (HK) formula was shown in (Baranger et al J. Phys. A: Math. Gen. 34 7227 ) not to be a correct semiclassical limit of an exact quantum mechanical formula. Two previous attempts to derive it using semiclassical arguments contain serious errors. These statements are left totally untouched by Herman and Grossmann's comment. They argue that the formula which we found to be at fault is not the one that should be called the HK formula. However, the formula we criticized is definitely one of the steps, in fact the main step, in these two published derivations of the HK formula. Very recently, a new derivation was published by Miller. It is interesting, but it is not semiclassical.
A central challenge to the semiclassical description of quantum mechanics is the quantum phenomenon of "deep" tunneling. Here we show that real time classical trajectories suffice to account correctly even for deep quantum tunneling, using a recently formulated semiclassical initial value representation series of the quantum propagator and a prefactor free semiclassical propagator. Deep quantum tunneling is effected through what we term as coherent classical paths which are composed of one or more classical trajectories that lead from reactant to product but are discontinuous along the way. The end and initial phase space points of consecutive classical trajectories contributing to the coherent path are close to each other in the sense that the distance between them is weighted by a coherent state overlap matrix element. Results are presented for thermal and energy dependent tunneling through a symmetric Eckart barrier.