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Quantum Wave Packet Dynamics: Simulating Particle-in-a-Box States using Numerical Matrix Methods

Hussain Shaikh

Published Oct 18, 2026• 0 citations
Publisher

Abstract

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.

DOI
10.5281/zenodo.23451741

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Journal of Physics Conference Series•Aug 1, 2020•1 citation
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.
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.
The idea of wave packet, that clarified many conceptual difficulties, has more recently been revisited to address interferometric and dynamical issues.Present work focuses on the spatio-temporal dynamics of the quantum wave packets in the Fermi-Ulam Accelerator Model.The specific system considered here is a one-dimensional box under periodic oscillations at one boundary. Such a seemingly simple system can be mapped to non-trivial problems like BEC trapped in an oscillating cavity or dynamics of atomic wave packet in different potential in presence or absence of gravitational field.The system is shown to display rich dynamical features including transitions from regular to stochastic and further to chaotic domain in classical phase space. We have obtained the approximated eigen-value solutions of the problem through time dependent Schrodinger’s equation under rescaling transformations that effectively replace moving boundary with a static one. Consequently the running time becomes a nonlinear function of the continuously changing boundary.Based on these solutions, revivals or the resurrection of the original wave packet, in the driven and un-driven Fermi-Ulam model are presented. Such revivals correspond to the constructive interference whereas the wave packet’s collapse owes to destructive interference. Furthermore, interplay of constructive and destructive interferences also readily mimics the fractional revivals.It is further demonstrated that initial position and momentum play a highly crucial role in the emergent revival and fractional revival patterns.It is shown that the symmetries exhibited by such structures in un-driven systems are usually lost under driven conditions and the revival/fractional revival times can only be predicted through a transcendental equation whose solution mainly depends on the strength of the external driving force.In present thesis we have proposed a comprehensive mathematical technique to calculate these hitherto unpredictable times.In addition, a graphical method is also suggested to observe these asymmetric revival/fractional revival times.This apparent asymmetry, do display an overall periodicity over a comparatively long span covering many times of revivals.It is found that whenever the ratio between the period of wall oscillation and quantum revival time `α/β' is a rational number then the revivals time shows a periodicity after β number of revival times over α wall oscillation. Standard tools of autocorrelation and quantum carpets, a consequence of quantum interference, have been employed for visual manifestation of these revivals.These carpets amply demonstrate the explicit asymmetric shifting of revival times for the driven case.These micro changes exhibited in quantum carpet morphologies consequently yield amended phase velocities associated with the canals and ridges in the driven framework.Furthermore, to grasp the quantum phase space dynamics in its entirety, we have also utilized the more sophisticated techniques of the Wigner function and information entropy.It is demonstrated mathematically that revivals not apparent via autocorrelation become prominent in the Wigner phase space description along with the appearance of smooth mini wave packets in the fractional revivals.These interference patterns emerge due to the state vector formed through the linear combination of Gaussians with different positions and momenta having pure Gaussian as well as oscillatory terms. Moreover, the information entropy, like the Wigner function also predicts the revivals when and where they happen.Thus a rich pattern of fractional revivals, including some altogether new ones, are observed through this tool in both driven and un-driven situations.Finally we have elucidated various scenarios including cold atoms in magneto-optical traps where such a system can be experimentally realized along with the suggestions for future work in this specific domain
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.
The use of wave packet to analyze the dynamics of quantum mechanical systems is an increasingly important method to the study of the classical-quantum correspondence.Using the quantum Gaussian wave packet analysis method,we calculate the autocorrelation function of the rectangular billiard,the peak positions of the autocorrelation function match well with the periods of the classical periodic orbits,which show that the period of the classical orbits can be produced by the time-dependent quantum wave packet method.We also discuss wave packet revivals and fractional revivals in the rectangular billiard,the results show that there are exact revival for all wave packet at each revival time.We find additional cases of exact revivals with short revival times for zero-momentum wave packets initially located at special symmetry point inside the billiard.
The quantum hydrodynamics dynamics (QHD) is introduced to study the probability of electron through the tunneling junction. The complex form of the wave function was transformed into polar form, the time evolution equations of C and S were given in the Lagrange framework, and the explicit central differencing scheme was adopted for time integration of the QHD equations. In the Lagrangian framework, the grid points of the system will inevitable become scattered and unstructured during the evolution, the spatially smooth functions C and S are especially suitable for rational function approximation method to enable the implementation of a robust numerical scheme. As an example, the dynamics of a Gaussian wave packet is calculated and results are presented in the figures. In these figures, wave packet penetration of the barrier can be clearly observed, showing the quantum effect obviously.
Abstract Since the discovery of tunnelling in the early days of quantum mechanics, there has been considerable interest in finding an effective method to determine the transmission of wave packets through a potential barrier. In this work, we combine the transfer matrix method, known from stationary tunnelling problems, with the construction of Gaussian wave packets via superposition of stationary states with the knowledge about the dynamics of generalized Gaussian-shaped coherent states in terms of complex Riccati equations. In the low-energy regime, this leads to an approximate analytical expression for the transmission probability and its dynamics. Extension to more general potential shapes appears straightforward.