Accelerated sampling by infinite swapping of path integral molecular dynamics with surface hopping

dc.contributor.author

Lu, Jianfeng

dc.contributor.author

Zhou, Zhennan

dc.date.accessioned

2017-11-30T22:01:27Z

dc.date.available

2017-11-30T22:01:27Z

dc.date.issued

2017-11-30

dc.description.abstract

To accelerate the thermal equilibrium sampling of multi-level quantum systems, the infinite swapping limit of a recently proposed multi-level ring polymer representation is investigated. In the infinite swapping limiting, the ring polymer evolves according to an averaged Hamiltonian with respect to all possible surface index configurations of the ring polymer. A multiscale integrator for the infinite swapping limit is also proposed to enable practical sampling based on the limiting dynamics, avoiding the enumeration of all possible surface index configurations, which grows exponentially with respect to the number of beads in the ring polymer. Numerical results demonstrate the huge improvement of sampling efficiency of the infinite swapping compared with the direct simulation of path integral molecular dynamics with surface hopping.

dc.identifier

http://arxiv.org/abs/1709.06424v1

dc.identifier.uri

https://hdl.handle.net/10161/15785

dc.publisher

AIP Publishing

dc.subject

physics.chem-ph

dc.subject

physics.chem-ph

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math.NA

dc.subject

physics.comp-ph

dc.title

Accelerated sampling by infinite swapping of path integral molecular dynamics with surface hopping

dc.type

Journal article

duke.contributor.orcid

Lu, Jianfeng|0000-0001-6255-5165

pubs.author-url

http://arxiv.org/abs/1709.06424v1

pubs.notes

arXiv admin note: text overlap with arXiv:1701.06494

pubs.organisational-group

Chemistry

pubs.organisational-group

Duke

pubs.organisational-group

Mathematics

pubs.organisational-group

Physics

pubs.organisational-group

Temp group - logins allowed

pubs.organisational-group

Trinity College of Arts & Sciences

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