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Communication Dans Un Congrès Année : 2022

Smolyak representations with absorbing boundary conditions for reaction path Hamiltonian of reactive scattering

Résumé

In this work, we present the efficient combination of Smolyak representations with time independent quantum mechanical approach using absorbing boundary conditions for the cumulative reaction probability calculations of a multidimensional reactive scattering problem. Our approach uses both kinds of Smolyak representations (finite basis and grid) which drastically reduces the size of the basis representation for the cumulative reaction operator. The cumulative reaction probability is thus obtained by solving the eigenvalue problem within the context of reaction path Hamiltonian using the compact Smolyak basis combined with an iterative Lanczos algorithm. Benchmark calculations are presented for reactive scattering models with a linear reaction coordinate and applied to a 25D model highlighting the efficiency of the present approach for multidimensional reactive processes.
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Dates et versions

hal-03725116 , version 1 (15-07-2022)

Identifiants

  • HAL Id : hal-03725116 , version 1

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Yohann Scribano, Lucien Dupuy, David Lauvergnat. Smolyak representations with absorbing boundary conditions for reaction path Hamiltonian of reactive scattering. Spectroscopy and Dynamics of Coupled Anharmonic Vibrations of Floppy Molecular Systems, Jun 2022, Telluride, United States. ⟨hal-03725116⟩
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