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Annals of Physics

Scattered wave packet formalism for open quantum systems: Comparison with the non-Markovian time-dependent Schrödinger equation

Chia‐Chun Chou, Róbert E. Wyatt

Published Feb 20, 2012• 2 citations
Publisher
DOI
10.1016/j.aop.2012.02.004

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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.
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 this paper we reexamine, and analyze solutions to, the recently derived time-independent wave packet-Schrödinger (TIWS) and time-independent wave packet-Lippmann–Schwinger (TIWLS) equations. These equations are so named because they are inhomogeneous, with the inhomogeneity being the initial L2 wave packet from an underlying time-dependent treatment of the dynamics. We explicitly show that a particular solution of the homogeneous Schrödinger equation can be constructed out of two particular solutions of the inhomogeneous TIW equation satisfying causal and anticausal boundary conditions. The structure of this solution of the homogeneous equation is shown to depend sensitively on the nature of the initial wave packet inhomogeneity, but, as we demonstrate, correct scattering information can be obtained even when the initial wave packet is nonzero only in the target region. It thus becomes possible to carry out quantum scattering calculations in which one need not propagate the wave packet from the noninteracting to the interacting region. The method is illustrated by calculations for two 1-D scattering problems, namely the transmission of an electron through a single barrier and through a double barrier. The latter is especially challenging because of the occurrence of long-lived resonances with the electron trapped inside the double barrier. In addition, we show that the method can still make use of absorbing potentials to decrease grid size, and we show how the formalism can be used to treat inelastic and reactive scattering, and radial scattering variables, thereby constituting a general approach to time-independent wave packet quantum scattering.