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arXiv:2103.01027 · American Journal of Physics

Scattering problems via real-time wave packet scattering

Michael Staelens, F. Marsiglio

Published Jun 21, 2021• 6 citations

Abstract

In this paper, we use a straightforward numerical method to solve scattering models in one-dimensional lattices based on a tight-binding band structure. We do this by using the wave packet approach to scattering, which presents a more intuitive physical picture than the traditional plane wave approach. Moreover, a general matrix diagonalization method that is easily accessible to undergraduate students taking a first course in quantum mechanics is used. Beginning with a brief review of wave packet transport in the continuum limit, comparisons are made with its counterpart in a lattice. The numerical results obtained through the diagonalization method are then benchmarked against analytic results. The case of a resonant dimer is investigated in the lattice, and several resonant values of the mean wave packet momentum are identified. The transmission coefficients obtained for a plane wave incident on a step potential and rectangular barrier are compared by investigating an equivalent scenario in a lattice. Finally, we present several short simulations of the scattering process, which emphasize how a simple methodology can be used to visualize some remarkable phenomena.

DOI: 10.1119/10.0003689

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In this paper, we use a straightforward numerical method to solve scattering models in one-dimensional lattices based on a tight-binding band structure. We do this by using the wave packet approach to scattering, which presents a more intuitive physical picture than the traditional plane wave approach. Moreover, a general matrix diagonalization method that is easily accessible to undergraduate students taking a first course in quantum mechanics is used. Beginning with a brief review of wave packet transport in the continuum limit, comparisons are made with its counterpart in a lattice. The numerical results obtained through the diagonalization method are then benchmarked against analytic results. The case of a resonant dimer is investigated in the lattice, and several resonant values of the mean wave packet momentum are identified. The transmission coefficients obtained for a plane wave incident on a step potential and rectangular barrier are compared by investigating an equivalent scenario in a lattice. Finally, we present several short simulations of the scattering process, which emphasize how a simple methodology can be used to visualize some remarkable phenomena.

Quantum transport in a lattice is distinct from its counterpart in continuum media. Even a free wave packet travels differently in a lattice than in the continuum. We describe quantum scattering in a one-dimensional lattice and illustrate characteristics of quantum transport such as resonant transmission. In particular we examine the transport characteristics of a random trimer model. We demonstrate the real-time propagation of a wave packet and its phase shift due to impurity configurations. Spin-flip scattering is also taken into account in a spin-chain system. We show how individual spins in the chain evolve as a result of a spin-flip interaction between an incoming electron and a spin chain.

Resonant transmission occurs when constructive interference results in the complete passage of an incoming wave through an array of barriers. In this paper, we explore such a scenario with one-dimensional models. We adopt wave packets with finite width to illustrate the deterioration of resonance with decreasing wave packet width and suggest an approximate wave function for the transmitted and reflected components, derived from aspects of both the wave packet and plane wave approaches. A comparison with exact numerical calculations shows excellent agreement and provides insight into the scattering process.

This paper presents a robust computational study of the Time-Dependent Schrödinger Equation (TDSE) dynamics for a spatial Gaussian wave packet confined within a one-dimensional infinite potential well. Employing a discrete Finite Difference Method (FDM) framework, we construct a tridiagonal Hamiltonian matrix to compute the unitary real-time evolution of the system. We systematically analyze two critical quantum phenomena: (1) scattering and quantum tunneling against an engineered central rectangular potential barrier, and (2) temporal dispersion and subsequent fractional quantum revival of the localized state. The numerical solver successfully resolved a distinct fractional revival and constructive self-interference peak at t = 1.416 time units. These computational benchmarks provide a rigorous pedagogical and diagnostic baseline for grid-based matrix methods in low-dimensional quantum mechanics.

We discuss "the plane wave approximation" to quantum mechanical scattering using simple one-dimensional examples. The central points of the paper are that (a) plane waves should be thought of as infinitely wide wave packets, and (b) the calculations of reflection and transmission probabilities

R

and

T

in standard textbook presentations involve an approximation which is almost never discussed. We argue that it should be discussed explicitly, and that doing so provides a simple and intuitively revealing alternative way to derive and understand certain formulas. Using an under-appreciated exact expression for wave packet scattering probabilities, we calculate, for two standard examples, expressions for

R

and

T

for an incident Gaussian wave packet. Comparing these results to the corresponding ones calculated using the plane wave approximation helps illuminate the domain of applicability of that approximation.

In many quantum mechanics courses, plane waves and wave packets are introduced at the very beginning, and used to solve 'simple' one-dimensional problems with square potentials. The purpose of this article is to clarify and criticise the meaning of commonly used statements such as: 'an e ikx term represents a particle moving in the positive x direction' and/or 'e iks represents the incident beam of particles'. The necessary notions and results are first briefly reviewed. A simple problem (scattering by a one-dimensional square potential step) is then studied in detail in order to exhibit and discuss the difficulties in a concrete situation. The more general relevance of this discussion is finally indicated.

We investigate the scattering of an electron by phonons in a small structure between two one-dimensional tight-binding leads. This model mimics the quantum electron transport through atomic wires or molecular junctions coupled to metallic leads. The electron-phonon-coupled structure is represented by the Holstein model. We observe permanent energy transfer from the electron to the phonon system (dissipation), transient self-trapping of the electron in the electron-phonon-coupled structure (due to polaron formation and multiple reflections at the structure edges), and transmission resonances that depend strongly on the strength of the electron-phonon coupling and the adiabaticity ratio. A recently developed TEBD algorithm, optimized for bosonic degrees of freedom, is used to simulate the quantum dynamics of a wave packet launched against the electron-phonon-coupled structure. Exact results are calculated for a single electron-phonon site using scattering theory and analytical approximations are obtained for limiting cases.