On the hierarchical parallelization of ab initio simulations

Abstract

A hierarchical parallelization has been implemented in a new unified code PIMD-SMASH for 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.

Accepted for publication in Chemical Physics Letters (January, 2016)

References in corpus (2)

• i-PI: A Python interface for ab initio path integral molecular dynamics simulations
• Accelerating the convergence of path integral dynamics with a generalized Langevin equation

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