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Quantum wave packet dynamics on multidimensional adaptive grids: Applications of the moving boundary truncation method
Author(s) -
Pettey Lucas R.,
Wyatt Robert E.
Publication year - 2007
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.21301
Subject(s) - truncation (statistics) , grid , stability (learning theory) , wave packet , boundary (topology) , quantum , scattering , work (physics) , energy (signal processing) , boundary value problem , truncation error , computer science , mathematics , statistical physics , physics , mathematical analysis , quantum mechanics , geometry , machine learning
Recently, we reported a novel method for integrating the time dependent Schrödinger equation which used hydrodynamic quantum trajectories to adapt the boundaries of a fixed spatial grid. The moving boundary truncation (MBT) method significantly reduced the number of grid points needed to perform accurate calculations while maintaining stability during the time propagation. In this work, the method is extended to multidimensional examples. The application of MBT to scattering on 2D and 3D potential energy surfaces shows a greater decrease in the number of grid points needed compared with full fixed grids while maintaining excellent accuracy and stability, even for very long propagation times. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007