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Physical Review Letters

Scattered Wave Packet Formalism with Markovian Outgoing Wave Boundary Conditions for Open Quantum Systems

Chia‐Chun Chou, Róbert E. Wyatt

Published Jul 11, 2011• 6 citations
Publisher

Abstract

The scattered wave formalism is developed for a quantum subsystem interacting with the external environment through open boundaries. The total wave function is divided into incident and scattered components and Markovian outgoing wave boundary conditions are applied to the scattered wave function. This formalism significantly reduces the computational effort relative to other methods which rely on Green functions and memory kernels. The method is applied to one-dimensional barrier scattering and to a three-dimensional model for the field effect transistor.

DOI
10.1103/physrevlett.107.030401

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The scattered wave formalism is developed for a quantum subsystem interacting with the external environment through open boundaries. The total wave function is divided into incident and scattered components and Markovian outgoing wave boundary conditions are applied to the scattered wave function. This formalism significantly reduces the computational effort relative to other methods which rely on Green functions and memory kernels. The method is applied to one-dimensional barrier scattering and to a three-dimensional model for the field effect transistor.
The scattered wave formalism developed for a quantum subsystem interacting with reservoirs through open boundaries is applied to one- or two-dimensional barrier scattering and quantum transistors. The total wave function is divided into incident and scattered components. Markovian outgoing wave boundary conditions are imposed on the scattered or total wave function by either the ratio or polynomial methods. For barrier scattering problems, accurate time-dependent transmission probabilities are obtained through the integration of the modified time-dependent Schrödinger equations for the scattered wave function. For quantum transistors, the time-dependent transport is studied for a quantum wave packet propagating through the conduction channel of a field effect transistor. This study shows that the scattered wave formalism significantly reduces computational effort relative to other open boundary methods and demonstrates wide applications to quantum dynamical processes.
Abstract Markovian outgoing wave boundary conditions are introduced as an approximate method to reduce the size of the computational grid for time integration of the time‐dependent Schrödinger equation. The ratio and polynomial methods developed as open boundary conditions are applied to the wave function at the boundaries of the computational grid. This computational method is used to study the wave packet dynamics for a metastable well, a double well, and strong‐field ionization of a model atom. Accurate results demonstrate that this method can significantly reduce the number of grid points required in a dynamical calculation for quantum dynamical problems. © 2012 Wiley Periodicals, Inc.
We study the problem of the boundary conditions in the numerical simulation of closed and open quantum systems, described by a Schrödinger equation. On one hand, we show that a closed quantum system is defined by local boundary conditions. On the other hand, we argue that, because of the uncertainty principle, no local boundary condition can be defined for open quantum systems. For this reason plane waves or wave packet trains cannot be simulated on a finite numerical lattice with the usual procedures. We suggest a method that avoids these difficulties by using only a small numerical lattice and maintains the correspondence with the physical picture, in which the incident and scattered waves may be infinitely extended.
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.
When talking about noise in quantum devices two issues must be faced: how to model the evolution of an electronic system with scattering and how this noise is practically computed in a quantum device simulator. In the present paper, we address both problems from a practical and computational point of view. In particular, as the electronic quantum subsystem is an open (normally far from equilibrium) system, we use the notion of conditional wave function, the wave function of a subsystem in Bohmian mechanics, an alternative version of quantum mechanics which along with the wave function posited definite positions for the particles. This allows us to define an effective equation in several physical situations, ranging from the simple tunneling barrier to the interaction with a bath of phonons. Finally, we present how this development can be used to compute quantum noise in a quantum device simulator.
Scattering theory provides a convenient framework for the solution of a variety of problems. In this thesis we focus on the combination of boundary conditions and scattering potentials and the combination of non-overlapping scattering potentials within the context of scattering theory. Using a scattering t-matrix approach, we derive a useful relationship between the scattering t-matrix of the scattering potential and the Green function of the boundary, and the t-matrix of the combined system, effectively renormalizing the scattering t-matrix to account for the boundaries. In the case of the combination of scattering potentials, the combination of t-matrix operators is achieved via multiple scattering theory. We also derive methods, primarily for numerical use, for finding the Green function of arbitrarily shaped boundaries of various sorts. These methods can be applied to both open and closed systems. In this thesis, we consider single and multiple scatterers in two dimensional strips ...