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On the hierarchical parallelization of ${{it ab initio}}$ simulations

Ruiz-Barragan, S.*; Ishimura, Kazuya*; Shiga, Motoyuki   

A hierarchical parallelization has been implemented in a new unified code PIMD-SMASH for ${{it ab initio}}$ simulation where the replicas and the Born-Oppenheimer forces are parallelized. It is demonstrated that ab initio path integral molecular dynamics simulations can be carried out very efficiently for systems up to a few tens of water molecules. The code was then used to study a Diels-Alder reaction of cyclopentadiene and butenone by ab initio string method. A reduction in the reaction energy barrier is found in the presence of hydrogen-bonded water, in accordance with experiment.

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Category:Chemistry, Physical

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