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Time-dependent schrödinger equation with Markovian outgoing wave boundary conditions: Applications to quantum tunneling dynamics and photoionization

Authors

  • Chia-Chun Chou,

    Corresponding author
    1. Department of Chemistry and Biochemistry, Institute for Theoretical Chemistry, The University of Texas at Austin, Austin, Texas 78712
    Current affiliation:
    1. Department of Chemistry, University of Houston, Houston, Texas 77204
    • Department of Chemistry and Biochemistry, Institute for Theoretical Chemistry, The University of Texas at Austin, Austin, Texas 78712
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  • Robert E. Wyatt

    1. Department of Chemistry and Biochemistry, Institute for Theoretical Chemistry, The University of Texas at Austin, Austin, Texas 78712
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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.

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