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18 September 2022 par clavaguera
Smolyak Algorithm Adapted to a System–Bath Separation: Application to an Encapsulated Molecule with Large-Amplitude Motions

Ahai Chen, André Nauts, David Lauvergnat et leurs collaborateurs ont publié récemment un article dans Journal of Chemical Theory and Computation:

Smolyak Algorithm Adapted to a System–Bath Separation: Application to an Encapsulated Molecule with Large-Amplitude Motions

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Ces travaux sont aussi en couverture du numéro de JCTC.

"A rigorous quantum simulation for H2@clathrate hydrate with a Smolyak algorithm adapted to a system-bath separation (SSBS) method accounted for the full dynamics of the H2O molecules in the inner layer and the rigid H2O molecules in the second layer."