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Title	POTFIT and Multigrid POTFIT. Transforming general multi-potential energy surfaces to product form. Applications to H3O2-.
Creator	Meyer, Hans-Dieter
Publisher	Banff International Research Station for Mathematical Innovation and Discovery
Date Issued	2013-05-02T09:31:00Z
Description	The Multi–Configuration Time–Dependent Hartree (MCTDH) approach [1–4] and its recent extension multi-layer MCTDH (ML–MCTDH) [5–7] are revisited. These methods were originally derived by expanding high–dimensional (wave–) functions into sums of products of low dimensional ones. Repre- senting functions on a grid, however, turns them into vectors or tensors. Then the MCTDH method can be viewed as a time–dependent Tucker expansion of a time–dependent tensor, which, in turn, represents the multi–dimensional wave function. ML–MCTDH can be viewed as a more complicated tensor decom- position, which is best described by a tree structure. [1] H.–D. Meyer, U. Manthe, and L. S. Cederbaum: The multi–configurational time–dependent Hartree approach. Chem. Phys. Lett. 165 (1990), 73. [2] U. Manthe, H.–D. Meyer, and L. S. Cederbaum: Wave–packet dynamics within the multiconfiguration Hartree framework: General aspects and application to NOCl. J. Chem. Phys. 97 (1992), 3199. [3] M. H. Beck, A. J ̈ackle, G. A. Worth, and H.–D. Meyer: The multiconfiguration time–dependent Hartree method: A highly efficient algorithm for propagating wavepackets. Phys. Rep. 324 (2000), 1. [4] H.–D. Meyer, F. Gatti, and G. A. Worth, editors: Multidimensional Quantum Dynamics: MCTDH Theory and Applications. Wiley–VCH, (2009), Weinheim, ISBN: 978-3-527-32018-9. [5] H. Wang and M. Thoss: Multilayer formulation of the multiconfiguration time–dependent Hartree theory. J. Chem. Phys. 119 (2003), 1289. [6] U. Manthe: A multilayer multiconfigurational time–dependent Hartree approach for quantum dynam- ics on general potential energy surfaces. J. Chem. Phys. 128 (2008), 164116. [7] O. Vendrell and H.–D. Meyer: Multilayer multiconfiguration time–dependent Hartree method: Imple- mentation and applications to a Henon–Heiles Hamiltonian and to pyrazine. J. Chem. Phys. 134 (2011), 044135.
Extent	27 minutes
Subject	Mathematics Quantum theory Partial differential equations Mathematical physics
Geographic Location	Banff (Alta.)
Type	Moving Image
FileFormat	video/mp4
Language	eng
Notes	Author affiliation: University of Heidelberg
Series	BIRS Workshop Lecture Videos (Banff, Alta.)
Date Available	2014-08-06
Provider	Vancouver : University of British Columbia Library
Rights	Attribution-NonCommercial-NoDerivs 2.5 Canada
DOI	10.14288/1.0043405
URI	http://hdl.handle.net/2429/49345
Affiliation	Non UBC
Peer Review Status	Unreviewed
Scholarly Level	Faculty
Rights URI	http://creativecommons.org/licenses/by-nc-nd/2.5/ca/
AggregatedSourceRepository	DSpace

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