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Descripción
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| The performance of a recently proposed method to efficiently calculate scar functions is analyzed in problems of chemical interest. An application to the computation of wave functions associated with barriers relevant for the LiNC-LiCN isomerization reaction is presented as an illustration. These scar functions also constitute excellent elements for basis sets suitable for quantum calculation of vibrational energy levels. To illustrate this efficiency a calculation of the LiNC-LiCN eigenfunctions is also presented. | |
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Internacional
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Si |
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Nombre congreso
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Bridging-Time Scale Techniques and their Applications in Atomistic Computational Science (BRITS16) [https://www.mpipks-dresden.mpg.de/brits16] |
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Tipo de participación
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970 |
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Lugar del congreso
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Dresden (Germany) |
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Revisores
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ISBN o ISSN
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CDP08UPM |
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DOI
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Fecha inicio congreso
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14/08/2016 |
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Fecha fin congreso
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19/08/2016 |
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Desde la página
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0 |
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Hasta la página
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0 |
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Título de las actas
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Bridging-Time Scale Techniques and their Applications in Atomistic Computational Science. Poster Contributions [https://www.mpipks-dresden.mpg.de/brits16/poster-contributions] |