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Time‐dependent schrödinger equation with Markovian outgoing wave boundary conditions: Applications to quantum tunneling dynamics and photoionization
Author(s) -
Chou ChiaChun,
Wyatt Robert E.
Publication year - 2012
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24005
Subject(s) - wave packet , wave function , photoionization , schrödinger equation , boundary (topology) , physics , quantum , boundary value problem , quantum dynamics , quantum mechanics , ionization , statistical physics , mathematics , mathematical analysis , ion
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.