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International Journal of Quantum Chemistry

Quantum‐classical transition equation with complex trajectories

Chia‐Chun Chou

Published Aug 4, 2016• 13 citations
Publisher

Abstract

Abstract A quantum‐classical transition equation in complex space is derived in the framework of the complex quantum Hamilton–Jacobi formalism. The transition equation is obtained by subtracting a complex‐valued quantum potential term from the complex‐extended time‐dependent Schrödinger equation (TDSE). It is shown that the nonlinear transition equation is equivalent to a linear scaled TDSE with a rescaled Planck's constant. Employing the quantum momentum function defined by the gradient of the complex action, we can analyze the quantum‐classical transition of physical systems using complex transition trajectories. Complex transition trajectories are presented for the free Gaussian wave packet, the harmonic oscillator, and the Morse potential. This study demonstrates that the transition equation provides a continuous description for the quantum‐classical transition of physical systems in complex space.

DOI
10.1002/qua.25218

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Abstract A quantum‐classical transition equation in complex space is derived in the framework of the complex quantum Hamilton–Jacobi formalism. The transition equation is obtained by subtracting a complex‐valued quantum potential term from the complex‐extended time‐dependent Schrödinger equation (TDSE). It is shown that the nonlinear transition equation is equivalent to a linear scaled TDSE with a rescaled Planck's constant. Employing the quantum momentum function defined by the gradient of the complex action, we can analyze the quantum‐classical transition of physical systems using complex transition trajectories. Complex transition trajectories are presented for the free Gaussian wave packet, the harmonic oscillator, and the Morse potential. This study demonstrates that the transition equation provides a continuous description for the quantum‐classical transition of physical systems in complex space.
Quantum trajectories in complex space in the framework of the quantum Hamilton-Jacobi formalism are investigated. For time-dependent problems, the complex quantum trajectories determined from the exact analytical wave function for the free Gaussian wave packet and the coherent state in the harmonic potential are used to demonstrate that the information transported by the particles in the complex space can be used to synthesize the time-dependent wave function on the real axis. For time-independent problems, the exact complex quantum trajectories for the Eckart potential are obtained by numerically integrating the equations of motion. The unusual structure of the total potential (the sum of the classical and the quantum potentials) for the stationary states for the Eckart potential is pointed out. The variations of the complex-valued kinetic energy, classical potential, and quantum potential along the complex quantum trajectories are analyzed. This paper not only analyzes complex quantum trajectories for time-dependent and time-independent systems but also provides a unified description for complex quantum trajectories for one-dimensional problems in the quantum Hamilton-Jacobi formalism.
Abstract A nonlinear equation based on the Schrödinger–Langevin equation is employed to analyze the quantum‐classical transition of dissipative systems for wave packet barrier scattering. The transition equation is obtained by subtracting a modified quantum potential term depending on a degree of quantumness in the Schrödinger–Langevin equation, and it provides a continuous description for the transition process of dissipative systems from purely quantum to purely classical regimes. Important properties possessed by the equation are derived. The energy dissipation rate of the dissipative system does not depend on the degree of quantumness. It is shown that the equations of motion for the expectation values of the position and momentum operators for dissipative systems hold for all the degree of quantumness. This feature establishes the correspondence between classical and quantum dissipative systems. Computational results for the transition process of dissipative wave packet dynamics and transition trajectories are presented and analyzed for model systems involving the propagation of a free Gaussian wave packet and the wave packet scattering from an Eckart barrier. Computational results demonstrate that the agreement between the classical‐limit transition trajectories and classical trajectories is excellent, except in some regions. The single‐valued transition wave function implies that transition trajectories cannot pass through the same configuration space point at the same time.
A nonlinear quantum–classical transition wave equation is proposed for dissipative systems within the Caldirola-Kanai model. Equivalence of this transition equation to a scaled Schrödinger equation is proved. The dissipative dynamics is then studied in terms of what we call scaled trajectories following the standard procedure used in Bohmian mechanics. These trajectories depend on a continuous parameter allowing us a smooth transition from Bohmian to classical trajectories. Arrival times and actual momentum distribution functions are also analyzed. The propagation of a Gaussian wave packet in a viscid medium under the presence of constant, linear and harmonic potentials is studied. The gradual decoherence process and localization are easily visualized and understood within this theoretical framework.
Abstract We show that the quantum central‐force problems can be modeled and solved exactly by quantum Hamilton–Jacobi formulation, from which the quantum operators L^\hat{L}L^ z, L^\hat{L}L^ 2, and H^\hat{H}H^ can be derived without using the quantization principle p → (ℏ\hbarℏ /i)∂/∂x. Quantum conservation laws expressed by the Poisson bracket show that the eigenvalues of these quantum operators are just equal to the constants of motion along the eigen‐trajectories defined in a complex domain. The shell structure observed in bound systems, such as the hydrogen atom, is found to stem from the structure of the quantum potential, by which the quantum forces acting on the electron can be uniquely determined, the stability of atomic configuration can be justified, and the quantum trajectories of the electron can be obtained by integrating the related quantum Lagrange equations. On solving the quantum equations of motion, the solution of the Schrödinger equation serves as the first integration of the second‐order quantum Lagrange equations. The stable equilibrium points of the derived first‐order nonlinear quantum dynamics are shown to be identical to the positions with maximum probability predicted by standard quantum mechanics. The internal mechanism of how the quantum dynamics evolve continuously to classical dynamics and of how the quantum conservation laws transit continuously to the classical conservation laws as n → ∞ are analyzed in detail. The construction of the quantum scattering trajectory by searching for an unbound solution for the Schrödinger equation is investigated. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
We derive a 'master' wave equation for a family of complex-valued waves whose phase dynamics is dictated by the Hamilton–Jacobi equation for the classical action . For a special choice of the dynamics of the amplitude R which eliminates all remnants of classical mechanics associated with our wave equation reduces to the Schrödinger equation. In this case the amplitude satisfies a Schrödinger equation analogous to that of a charged particle in an electromagnetic field where the roles of the scalar and the vector potentials are played by the classical energy and the momentum, respectively. In general this amplitude is complex and thereby creates in addition to the classical phase a quantum phase. Classical statistical mechanics, as described by a classical matter wave, follows from our wave equation when we choose the dynamics of the amplitude such that it remains real for all times. Our analysis shows that classical and quantum matter waves are distinguished by two different choices of the dynamics of their amplitudes rather than two values of Planck's constant.
The introduction of nonlinearities in the Schrödinger equation has been considered in the literature as an effective manner to describe the action of external environments or mean fields. Here, in particular, we explore the nonlinear effects induced by subtracting a term proportional to Bohm’s quantum potential to the usual (linear) Schrödinger equation, which generates the so-called “classical” Schrödinger equation. Although a simple nonlinear transformation allows us to recover the well-known classical Hamilton–Jacobi equation, by combining a series of analytical results (in the limiting cases) and simulations (whenever the analytical treatment is unaffordable), we find an analytical explanation to why the dynamics in the nonlinear “classical” regime is still strongly nonclassical. This is even more evident by establishing a one-to-one comparison between the Bohmian trajectories associated with the corresponding wave function and the classical trajectories that one should obtain. Based on these observations, it is clear that the transition to a fully classical regime requires extra conditions in order to remove any trace of coherence, which is the truly distinctive trait of quantum mechanics. This behavior is investigated in three paradigmatic cases, namely, the dispersion of a free propagating localized particle, the harmonic oscillator, and a simplified version of Young’s two-slit experiment.