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Alternative quantisation condition for wavepacket dynamics in a hyperbolic double well

Kufel, DS, H. Chomet, Carla Figueira de Morisson Faria

Published Jan 22, 2021• 6 citations
OpenAlex

Abstract

We propose an analytical approach for computing the eigenspectrum and corresponding eigenstates of a hyperbolic double well potential of arbitrary height or width, which goes beyond the usual techniques applied to quasi-exactly solvable models. We map the time-independent Schrödinger equation onto the Heun confluent differential equation, which is solved by using an infinite power series. The coefficients of this series are polynomials in the quantisation parameter, whose roots correspond to the system's eigenenergies. This leads to a quantisation condition that allows us to determine a whole spectrum, instead of individual eigenenergies. This method is then employed to perform an in depth analysis of electronic wave-packet dynamics, with emphasis on intra-well tunneling and the interference-induced quantum bridges reported in a previous publication Chomet et al (2019 New J. Phys. 21 123004). Considering initial wave packets of different widths and peak locations, we compute autocorrelation functions and Wigner quasiprobability distributions. Our results exhibit an excellent agreement with numerical computations, and allow us to disentangle the different eigenfrequencies that govern the phase-space dynamics.

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We propose an analytical approach for computing the eigenspectrum and corresponding eigenstates of a hyperbolic double well potential of arbitrary height or width, which goes beyond the usual techniques applied to quasi-exactly solvable models. We map the time-independent Schrödinger equation onto the Heun confluent differential equation, which is solved by using an infinite power series. The coefficients of this series are polynomials in the quantisation parameter, whose roots correspond to the system's eigenenergies. This leads to a quantisation condition that allows us to determine a whole spectrum, instead of individual eigenenergies. This method is then employed to perform an in depth analysis of electronic wave-packet dynamics, with emphasis on intra-well tunneling and the interference-induced quantum bridges reported in a previous publication Chomet et al (2019 New J. Phys. 21 123004). Considering initial wave packets of different widths and peak locations, we compute autocorrelation functions and Wigner quasiprobability distributions. Our results exhibit an excellent agreement with numerical computations, and allow us to disentangle the different eigenfrequencies that govern the phase-space dynamics.
In the second part of this paper on micro-canonical ensemble a new numerical approach for consideration of quantum dynamics and calculations of the average values of quantum operators and time correlation functions in the Wigner representation of quantum statistical mechanics has been developed. The time correlation functions have been presented in the form of the integral of the Weyl's symbol of the considered operators and the Fourier transform of the product of matrix elements of the dynamic propagators. For the latter function the integral Wigner–Liouville's type equation has been derived. The initial condition for this equation has been obtained in the form of the Fourier transform of the Wiener path integral representation of the matrix elements of the propagators at initial time. A numerical procedure for solving this equation combining both molecular dynamics and Monte Carlo methods has been developed. Numerical results have been obtained for series of average values of the quantum operators as well as for the time correlation function characterizing the energy level structure, the momentum flow of tunnelling particles at barrier crossing and the absorption spectra of electrons in a potential well. The developed quantum dynamics method was tested by comparison of numerical results with analytical estimations. Tunnelling transitions and the effect of the quasi stationary state have been considered as the reasons for the peculiarities in behaviour of the time correlation functions and position and momentum dispersions. The possibility of applying the developed approach to the theory of classical wave propagation in random media has also been considered. For classical waves some results have been obtained for Gaussian beam propagation in 2D and 3D waveguides.
Quantum wave dynamics in systems with potential wells, bathers and outer impenetrable walls has been studied using solutions of time-dependent Schrodinger equation. Numerical integration of Schrodinger equation, calculation of dynamical variables and its average values, Fourier-spectra were carried out for different initial conditions and different relations between wave packet energy and bather height. In non-symmetric wells the oscillations of wave packets are accompanied by multistep discrete tunneling of probability fluid from well through barrier. In double well potential (symmetric wells) the temporal scales of oscillations and tunneling were investigated in details. Influence of additional time-dependent potential on quantum wave packet dynamics in above listed systems is also discussed.
We make an initial exploration of a spectral filtering approach to numerically approximating solutions to the time-independent Schrödinger equation for a model system of two spinless fermions with harmonic interactions. Fourier transformation of the time evolution of an arbitrary antisymmetrized wave packet results in resonance at frequencies proportional to eigenenergies of the system Hamiltonian, while the Fourier coefficient approximates the corresponding eigenfunction. Spectral filtering is explored using the two-particle model through both direct numerical integration of the Schrödinger equation and a semiclassical parametrisation. In the former, a discrete position basis describes the time-evolution operator, which is then repeatedly applied to an antisymmetrized wave packet to obtain the packet's time evolution. In the semiclassical parametrisation, equations of motion for the parameters are obtained from the Dirac-Frenkel-McLachlan functional. Integration of the parameter equations of motion describes the packet's time evolution. The semiclassical approach requires less memory and accurately obtains the eigenspectrum. In a step towards application of spectral filtering to realistic systems, a possible ansatz for use with Coulomb potentials is explored, using a simple model Hamiltonian.
We report a rigorous computational treatment of quantum dynamics of cold ions in a double-well trap using the time-dependent Schrödinger equation. Our method employs a numerically accurate approach that avoids approximations, such as assumption of weak coupling between the wells; normal mode nature of vibrations; or harmonic approximation for energy spectrum of the double-well system. Our goal is to reproduce, from first principles, the process of energy swaps between the wells observed in the experiments at NIST [Nature 471, 196 (2011)] and Innsbruck [Nature 471, 200 (2011)]. The model parameters and the initial conditions are carefully chosen to mimic experimental conditions. We obtain accurate energies and wave functions of the system numerically, and study the evolution of motional wave packets to provide new insight. This model reproduces experimental results obtained by NIST and Innsbruck in detail. We explain the energy transfer in terms of wave packet dynamics in the asymmetric potential energy well. We also show that, for a localised initial wave packet, this phenomenon can be interpreted using the terms of classical dynamics, such as trajectory of motion governed by the well-known simple principle: the angle of reflection equals the angle of incidence.
In two previous studies, the time-dependent scattering of a wave packet from a Gaussian barrier was investigated computationally in the complex z-plane. One of these involved the 'direct' propagation of the wave packet in the complex space, and the other used numerical analytic continuation techniques to generate the dynamics in the complex plane from the wave function computed on the real-axis. In the current study, the dynamics of exact quantum trajectories are analyzed for the same barrier scattering problem. Thousands of quantum trajectories were launched from positions near the center of the initial wave packet. These trajectories were computed by integrating equations-of-motion involving the quantum momentum function, which was obtained from the time-dependent wave function and its derivative. In order to analyze the dynamics, many trajectories were plotted on space-time diagrams. Particular emphasis was placed upon trajectories undergoing reflection in the barrier region. Some groups of strongly correlated trajectories form long-lived highly organized patterns, including helical wrappings around a series of stagnation filaments. These curves alternate with quasi-nodes where the amplitude of the wave function reaches low values. In addition, other trajectories for short times follow hyperbolic paths as they propagate near vorticity tubes surrounding these quasi-nodes.
The time-dependent Schrödinger equation for quadratic Hamiltonians has Gaussian wave packets as exact solutions. For the parametric oscillator with frequency ω(t), the width of these wave packets must be time-dependent. This time-dependence can be determined via the solution of a complex nonlinear Riccati equation or an equivalent real nonlinear Ermakov equation. All quantum dynamical properties of the system can easily be constructed from these solutions, e.g., uncertainties of position and momentum, their correlations, tunnelling currents, ground state energies, etc. In addition, the link to the corresponding classical dynamics is supplied via linearization of the Riccati equation to a complex Newtonian equation, actually representing two equations of the same kind: one for the real and one for the imaginary part. If the solution of one part is known, the missing (linear independent) solution of the other can be obtained via a conservation law for the motion in the complex plane. Knowing these two solutions, the solution of the Ermakov equation can be determined immediately plus the explicit expressions for all the quantum dynamical properties mentioned above. Furthermore, these two solutions also provide the time-dependent Green function for the systems propagation for any given initial condition, not only for Gaussians. It is also possible to obtain the corresponding Wigner function and generalized creation and annihilation operators in this way. In searching for problems with analytical solutions, the crucial point is to identify systems that have either a wave packet solution with time-dependent width (in closed form) that obeys a Riccati equation, or a classical parametric oscillator with frequency ω(t) that still enables an analytical solution of the Newtonian equation. Comparing the wave packets with the solution of the diffusion equation – also a Gaussian with time-dependent width – leads to a real Riccati equation. A first attempt at "complexifying" this equation turns out to be problematic. Nevertheless, it provides a clue to time-dependent frequencies inversely proportional to time that lead to Newtonian equations with analytical solutions. Following a detailed analysis of the corresponding quantum dynamics and energetics, possible extensions of the method are indicated.