A Smolyak sparse-grid scheme for the quantum dynamics of confined molecular hydrogen

Abstract : We present in this talk the efficiency of the smolyak sparse grids for the desciption of molecular large amplitude motion. The method is applied to the calculation of the coupled translation-rotation eigenstates of H2 in water clathrate.
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Communication dans un congrès
Spectroscopy and Dynamics of Coupled Anharmonic Vibrations of Floppy Molecular Systems, Jul 2017, Telluride, United States
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https://hal.archives-ouvertes.fr/hal-01580148
Contributeur : Nicolas Clementin <>
Soumis le : vendredi 1 septembre 2017 - 10:21:38
Dernière modification le : lundi 25 septembre 2017 - 16:02:02

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  • HAL Id : hal-01580148, version 1

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Yohann Scribano, David Lauvergnat. A Smolyak sparse-grid scheme for the quantum dynamics of confined molecular hydrogen. Spectroscopy and Dynamics of Coupled Anharmonic Vibrations of Floppy Molecular Systems, Jul 2017, Telluride, United States. 〈hal-01580148〉

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