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.
@article{arxiv.1601.02713,
title = {On the hierarchical parallelization of ab initio simulations},
author = {Sergi Ruiz-Barragan and Kazuya Ishimura and Motoyuki Shiga},
journal= {arXiv preprint arXiv:1601.02713},
year = {2016}
}
Comments
Accepted for publication in Chemical Physics Letters (January, 2016)