A smolyak algorithm adapted to a system-bath separation: application to an encapsulated molecule with large amplitude motions

HIGHLIGHTS

• who: Manuscript ID ct- and colleagues from the DavidBenoit have published the article: A Smolyak algorithm adapted to a system-bath separation: application to an encapsulated molecule with large amplitude motions, in the Journal: (JOURNAL)
• what: The approach provides a general way to overcome the perennial convergence problem for the standard Smolyak algorithm and enables the simulation floppy molecules with more than a hundred degrees freedom. The authors show here that converging the transition energies between system levels without converging the bath levels is rather difficult in the standard Smolyak scheme. The authors propose a . . .
  

   

  

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