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arXiv:1911.10226 · Physical review. E

Semiclassical evaluation of expectation values

K. M. Mittal, O. Giraud, Denis Ullmo

Published Oct 12, 2020• 2 citations

Abstract

Semiclassical mechanics allows for a description of quantum systems which preserves their phase information, and thus interference effects, while using only the system's classical dynamics as an input. In particular one of the strengths of a semiclassical description is to present a coherent picture which (to negligible higher-order ℏ corrections) is independent of the particular canonical coordinates used. However, this coherence relies heavily on the use of the stationary phase approximation. It turns out, however, that in some important cases, a brutal application of stationary phase approximation washes out all interference, and thus quantum, effects. In this paper, we address this issue in detail in one of its simplest instantiations, namely the evaluation of the time evolution of the expectation value of an operator. We explain why it is necessary to include contributions which are not in the neighborhood of stationary points and provide new semiclassical expressions for the evolution of the expectation values. The efficiency of our approach is based on the fact that we treat analytically all the integrals that can be performed within the stationary phase approximation, implying that the remaining integrals are simple integrals, in the sense that the integrand has no significant variations on the quantum scale (and thus they are very easy to perform numerically). This to be contrasted with other approaches such as the ones based on initial value representation, popular in chemical and molecular physics, which avoid a root search for the classical dynamics, but at the cost of performing numerically integrals whose evaluation requires a sampling on the quantum scale, and which are therefore not well designed to address the deep semiclassical regime. Along the way, we get a deeper understanding of the origin of these interference effects and an intuitive geometric picture associated with them.

DOI: 10.1103/physreve.102.042211

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For time-independent Hamiltonians, the dynamics of quantum expectation values of observables in coherent states |$\bar A_T$| can be easily represented as an integral formula involving forward and backward propagators |$K_\pm$|⁠. In the semiclassical regime, an approximate formula |$\bar{A}_T^{\rm sc}$| can be constructed via the replacement of |$K_\pm$| by their semiclassical versions, followed by a consistent integration procedure. Alternatively, one can keep the original propagators and rewrite the integral formula for |$\bar A_T$| as a truncated series expansion, thus introducing a new approximate formula |$\bar A_T^{\rm se}$|⁠. Yet a third approximation |$\bar A_T^{\rm cl}$| can be derived by use of a classical statistical approach based on the Liouville equation and Gaussian probability distributions. In the present paper, we develop these three approximate formulas for expectation values, apply them to simple systems, and evaluate their accuracy.

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Semiclassical mechanics allows for a description of quantum systems which preserves their phase information, and thus interference effects, while using only the system's classical dynamics as an input. In particular one of the strengths of a semiclassical description is to present a coherent picture which (to negligible higher-order ℏ corrections) is independent of the particular canonical coordinates used. However, this coherence relies heavily on the use of the stationary phase approximation. It turns out, however, that in some important cases, a brutal application of stationary phase approximation washes out all interference, and thus quantum, effects. In this paper, we address this issue in detail in one of its simplest instantiations, namely the evaluation of the time evolution of the expectation value of an operator. We explain why it is necessary to include contributions which are not in the neighborhood of stationary points and provide new semiclassical expressions for the evolution of the expectation values. The efficiency of our approach is based on the fact that we treat analytically all the integrals that can be performed within the stationary phase approximation, implying that the remaining integrals are simple integrals, in the sense that the integrand has no significant variations on the quantum scale (and thus they are very easy to perform numerically). This to be contrasted with other approaches such as the ones based on initial value representation, popular in chemical and molecular physics, which avoid a root search for the classical dynamics, but at the cost of performing numerically integrals whose evaluation requires a sampling on the quantum scale, and which are therefore not well designed to address the deep semiclassical regime. Along the way, we get a deeper understanding of the origin of these interference effects and an intuitive geometric picture associated with them.

The extremal paths that arise in the stationary phase evaluation of coherent state path integrals do not seem to have a simple physical interpretation, in contrast to the extremal paths that occur in the conventional path integrals. On the other hand, a recently derived semiclassical formula for the coherent state propagator involves a path that is determined in exactly the same manner as the extremal paths of the conventional path integrals. Since both the semiclassical and the stationary phase analyses yield asymptotic (h(cross) to 0) approximations, the stationary phase and the semiclassical expressions for the propagator should be identical. The author presents a simple and direct proof that, in spite of the apparent differences, this is indeed the case. The simplification in the semiclassical formula is due to the utilisation of an appropriate set of canonical variables to describe the classical dynamics. In order to illustrate the usefulness of the semiclassical formula they present an application to the problem of the degenerate parametric amplifier, which had been treated before by operator ordering and path integral methods. The semiclassical approach has a simple classical interpretation that is absent in the alternative treatments.

We study the time evolution of mean values of quantum operators in a regime plagued by two difficulties: the smallness of ℏ and the presence of strong and ubiquitous classical chaos. While numerics become too computationally expensive for purely quantum calculations as ℏ→0, methods that take advantage of the smallness of ℏ-that is, semiclassical methods-suffer from both conceptual and practical difficulties in the deep chaotic regime. We implement an approach which addresses these conceptual problems, leading to a deeper understanding of the origin of the interference contributions to the operator's mean value. We show that in the deep chaotic regime our approach is capable of unprecedented accuracy, while a standard semiclassical method (the Herman-Kluk propagator) produces only numerical noise. Our work paves the way to the development and employment of more efficient and accurate methods for quantum simulations of systems with strongly chaotic classical limits.

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.

We have recently published a new semiclassical method, generalized Gaussian wave packet dynamics, which extends Gaussian wave packet dynamics into complex phase space. Although we were able to give an accurate formulation of the method, we had at the time of writing that paper only an intuitive, heuristic understanding of the deeper causes which make the method work. A more mathematical understanding was needed. To close this gap we show in this paper the equivalence of the new method with a first order expansion of ℏ of the Schrödinger equation. We further prove that the new method is equivalent to the stationary phase approximation, using the usual WKB formula for the propagator. The latter equivalence enables us to show that all the symmetry properties of time-dependent quantum mechanics also hold in the new semiclassical theory. Finally, we provide some elaboration of the method, and clarify several issues that were not discussed before. With this new insight we are able to formulate a simple rule for the calculation of semiclassical wave functions that contain contributions from more than one branch. This corrects for the divergence of semiclassical wave functions near caustics, a problem that we encountered in the preceding paper.

In this work, we derived a semiclassical approximation for the matrix elements of a quantum propagator in coherent states (CS) basis that avoids complex trajectories; it only involves real ones. For that purpose, we used the symplectically invariant semiclassical Weyl propagator obtained by performing a stationary phase approximation (SPA) for the path integral in the Weyl representation. After that, for the transformation to CS representation SPA is avoided; instead a quadratic expansion of the complex exponent is used. This procedure also allows us to express the semiclassical CS propagator uniquely in terms of the classical evolution of the initial point without the need of any root search typical of van Vleck--Gutzwiller-based propagators. For the case of chaotic Hamiltonian systems, the explicit time dependence of the CS propagator has been obtained. The comparison with a realistic chaotic system that derives from a quadratic Hamiltonian, the cat map, reveals that the expression here derived is exact up to quadratic Hamiltonian systems.

For time-independent Hamiltonians, the dynamics of quantum expectation values of observables in coherent states |

\bar A_T

| can be easily represented as an integral formula involving forward and backward propagators |

K_\pm

|⁠. In the semiclassical regime, an approximate formula |

\bar{A}_T^{\rm sc}

| can be constructed via the replacement of |

K_\pm

| by their semiclassical versions, followed by a consistent integration procedure. Alternatively, one can keep the original propagators and rewrite the integral formula for |

\bar A_T

| as a truncated series expansion, thus introducing a new approximate formula |

\bar A_T^{\rm se}

|⁠. Yet a third approximation |

\bar A_T^{\rm cl}

| can be derived by use of a classical statistical approach based on the Liouville equation and Gaussian probability distributions. In the present paper, we develop these three approximate formulas for expectation values, apply them to simple systems, and evaluate their accuracy.