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Suitable coordinates for quantum dynamics: applications using the multiconfiguration time-dependent Hartree (MCTDH) algorithm

We discuss the role of the coordinates for the convergence of quantum dynamical simulations involving motions of large amplitude. We put special emphasis on the MCTDH algorithm and discuss several illustrative examples that are parametrized by polyspherical coordinates. Finally, new sets of curvilin...

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Bibliographic Details
Main Authors: Joubert-Doriol, Loïc (Author) , Schröder, Markus (Author) , Vendrell, Oriol (Author) , Meyer, Hans-Dieter (Author)
Format: Article (Journal)
Language:English
Published: 18 January 2012
In: Computational and theoretical chemistry
Year: 2012, Volume: 990, Pages: 75-89
ISSN:2210-271X
DOI:10.1016/j.comptc.2011.12.015
Online Access:Verlag, Volltext: http://dx.doi.org/10.1016/j.comptc.2011.12.015
Verlag, Volltext: http://www.sciencedirect.com/science/article/pii/S2210271X11006633
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Author Notes:Loïc Joubert-Doriol, Benjamin Lasorne, Fabien Gatti, Markus Schröder, Oriol Vendrell, Hans-Dieter Meyer
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Summary:We discuss the role of the coordinates for the convergence of quantum dynamical simulations involving motions of large amplitude. We put special emphasis on the MCTDH algorithm and discuss several illustrative examples that are parametrized by polyspherical coordinates. Finally, new sets of curvilinear coordinates for malonaldehyde and benzopyran are proposed.
Item Description:Gesehen am 16.08.2018
Physical Description:Online Resource
ISSN:2210-271X
DOI:10.1016/j.comptc.2011.12.015

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