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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| Hauptverfasser: | , , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
18 January 2012
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| In: |
Computational and theoretical chemistry
Year: 2012, Jahrgang: 990, Pages: 75-89 |
| ISSN: | 2210-271X |
| DOI: | 10.1016/j.comptc.2011.12.015 |
| Online-Zugang: | 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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| Verfasserangaben: | Loïc Joubert-Doriol, Benjamin Lasorne, Fabien Gatti, Markus Schröder, Oriol Vendrell, Hans-Dieter Meyer |
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| 245 | 1 | 0 | |a Suitable coordinates for quantum dynamics |b applications using the multiconfiguration time-dependent Hartree (MCTDH) algorithm |c Loïc Joubert-Doriol, Benjamin Lasorne, Fabien Gatti, Markus Schröder, Oriol Vendrell, Hans-Dieter Meyer |
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| 520 | |a 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. | ||
| 650 | 4 | |a Curvilinear coordinates | |
| 650 | 4 | |a MCTDH | |
| 650 | 4 | |a Quantum dynamics | |
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