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Quantum tunneling dynamics using hydrodynamic trajectories

J. Chem. Phys. 112, 9703 (2000); doi:10.1063/1.481607

Issue Date: 8 June 2000

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Eric R. Bittner
Department of Chemistry, University of Houston, Houston, Texas 77204
In this paper we compute quantum trajectories arising from Bohm's causal description of quantum mechanics. Our computational methodology is based upon a finite-element moving least-squares method (MWLS) presented recently by Wyatt and co-workers [Lopreore and Wyatt, Phys. Rev. Lett. 82, 5190 (1999)]. This method treats the "particles" in the quantum Hamilton–Jacobi equation as Lagrangian fluid elements that carry the phase, S, and density, rho, required to reconstruct the quantum wave function. Here, we compare results obtained via the MWLS procedure to exact results obtained either analytically or by numerical solution of the time-dependent Schrödinger equation. Two systems are considered: first, dynamics in a harmonic well and second, tunneling dynamics in a double well potential. In the case of tunneling in the double well potential, the quantum potential acts to lower the barrier, separating the right- and left-hand sides of the well, permitting trajectories to pass from one side to another. However, as probability density passes from one side to the other, the effective barrier begins to rise and eventually will segregate trajectories in one side from the other. We note that the MWLS trajectories exhibited long time stability in the purely harmonic cases. However, this stability was not evident in the barrier crossing dynamics. Comparisons to exact trajectories obtained via wave packet calculations indicate that the MWLS trajectories tend to underestimate the effects of constructive and destructive interference effects. ©2000 American Institute of Physics.
History: Received 20 August 1999; accepted 14 March 2000
Permalink: http://link.aip.org/link/?JCPSA6/112/9703/1
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KEYWORDS and PACS

Keywords
PACS
  • 73.40.Gk
    Electronic structure and electrical properties of surfaces, interfaces, and thin films Electronic transport in interface structures Tunneling
  • 03.65.Ge
    Quantum mechanics, field theories, and special relativity Quantum mechanics Solutions of wave equations: bound states
  • 02.70.Dh
    Mathematical methods in physics Computational techniques Finite-element and Galerkin methods
  • YEAR: 2000

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ISSN:
0021-9606 (print)   1089-7690 (online)
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