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Nanosystems Physics Chemistry Mathematics

Absorbing boundary conditions for Schrödinger equation in a time-dependent interval

O. Karpova, K.K. Sabirov, D.M. Otajanov, Azizbek Ruzmetov, Abdulla A. Saidov

Published Feb 20, 2017• 0 citations
Publisher

Abstract

We consider the reflection-transmission of the Gaussian wave packet through the moving wall with absorbing boundary conditions based on the time dependent one-dimensional Schrödinger equation.The reflection coefficient is calculated for the case when the walls are fixed, and probability density is calculated for the case when the wall is moving linearly.

DOI
10.17586/2220-8054-2017-8-1-13-19

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We consider the reflection-transmission of the Gaussian wave packet through the moving wall with absorbing boundary conditions based on the time dependent one-dimensional Schrödinger equation.The reflection coefficient is calculated for the case when the walls are fixed, and probability density is calculated for the case when the wall is moving linearly.
We discuss a solution of the time-dependent Schrödinger equation that incorporates absorbing boundary conditions and a method for extracting the reflection and transmission probabilities for wave packets interacting with time-dependent potential barriers. We apply the method to a rectangular barrier that moves with constant velocity, an oscillating rectangular barrier, a locally periodic barrier with an amplitude modulated by a traveling wave, and a locally periodic potential with an amplitude modulated by a standing wave. Visualizations of the reflection phenomena are presented with an emphasis on understanding these systems from their dynamics. Applications to non-stationary neutron optics experiments are discussed briefly.
A curious effect is uncovered by calculating the time evolving probability of reflection of a Gaussian wave packet from a rectangular potential barrier while it is perturbed by reducing its height. A time interval is found during which this probability of reflection is larger (superarrivals) than in the unperturbed case. This nonclassical effect can be explained by requiring a wave function to act as a ``field'' through which an action, induced by the perturbation of the boundary condition, propagates at a speed depending on the rate of reducing the barrier height.
The method of the effective Schrodinger equation applied to the one-dimensional problem of a moving particle in a potential box with a potential function and high-frequency time-dependent boundary conditions is investigated. The method of converting the initial equation written for a system with time-dependent boundary conditions to an equation describing a system in a constant region is briefly presented. The resulting system can be considered as a particle in a potential box, located in the field of some effective potential, different from the initial one. Next we consider a particular case of wall motion, with the subsequent construction of the effective Schrodinger equation. Rapid oscillations of the potential box as a whole (i.e., without changing its width) lead to an additional term in the effective equation proportional to the second derivative of the potential. This, in particular, can lead to the formation of potential wells at potential peaks in which bound states of a particle are possible. In the considered case, it was assumed that the oscillation amplitudes are small in comparison with the characteristic dimensions of the system.
The open-system boundary conditions for the one-dimensional Schr\"odinger equation are derived by dividing the unbounded domain into a finite system and two semi-infinite reservoirs. The resulting boundary conditions on the system are non-Markovian, as they contain a convolution over the history of the system. Thus, time-irreversibility arises in a pure-state problem. The propagator which appears in the boundary condition is derived for a simple discrete model. The correctness of the boundary conditions is verified and the usefulness of the discrete model is demonstrated by a numerical calculation of the time-evolution of a wave packet.
In quantum mechanics, among the proposals for how to compute the probability distribution of detection time and place along a given spatial surface or in a given volume, two leading candidates involve absorbing boundary conditions (ABCs) and complex absorbing potentials (CAPs) for the Schrödinger equation. Here, we extend earlier results on how the two are related. It was previously shown that ABCs arise as a limiting case of CAPs, but for that a (reflecting) Neumann boundary condition was assumed at the end of the region with the CAP. Here, we obtain ABCs in a different limit using a Dirichlet boundary condition at the end of the CAP region, which seems more practically relevant and realizable.