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

Abstract : In this work, we present the efficient combination of Smolyak representations with time indepen- dent quantum mechanical approach using absorbing boundary conditions for the cumulative reac- tion 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 cal- culations 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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Submitted on : Wednesday, October 6, 2021 - 8:25:52 PM
Last modification on : Wednesday, March 16, 2022 - 3:47:16 AM

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Lucien Dupuy, David Lauvergnat, Yohann Scribano. Smolyak representations with absorbing boundary conditions for reaction path Hamiltonian model of reactive scattering. Chemical Physics Letters, Elsevier, 2022, 787, pp.139241. ⟨10.1016/j.cplett.2021.139241⟩. ⟨hal-03368630⟩

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