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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.
https://hal.archives-ouvertes.fr/hal-03368630
Contributor : Aigle Clementin Connect in order to contact the contributor
Submitted on : Wednesday, October 6, 2021 - 8:25:52 PM
Last modification on : Wednesday, March 16, 2022 - 3:47:16 AM
Contributor : Aigle Clementin Connect in order to contact the contributor
Submitted on : Wednesday, October 6, 2021 - 8:25:52 PM
Last modification on : Wednesday, March 16, 2022 - 3:47:16 AM