Improved sampling and validation of frozen Gaussian approximation with surface hopping algorithm for nonadiabatic dynamics.
| dc.contributor.author | Lu, Jianfeng | |
| dc.contributor.author | Zhou, Zhennan | |
| dc.coverage.spatial | United States | |
| dc.date.accessioned | 2017-04-26T18:17:50Z | |
| dc.date.available | 2017-04-26T18:17:50Z | |
| dc.date.issued | 2016-09-28 | |
| dc.description.abstract | In the spirit of the fewest switches surface hopping, the frozen Gaussian approximation with surface hopping (FGA-SH) method samples a path integral representation of the non-adiabatic dynamics in the semiclassical regime. An improved sampling scheme is developed in this work for FGA-SH based on birth and death branching processes. The algorithm is validated for the standard test examples of non-adiabatic dynamics. | |
| dc.identifier | ||
| dc.identifier.eissn | 1089-7690 | |
| dc.identifier.uri | ||
| dc.language | eng | |
| dc.publisher | AIP Publishing | |
| dc.relation.ispartof | J Chem Phys | |
| dc.relation.isversionof | 10.1063/1.4963107 | |
| dc.title | Improved sampling and validation of frozen Gaussian approximation with surface hopping algorithm for nonadiabatic dynamics. | |
| dc.type | Journal article | |
| duke.contributor.orcid | Lu, Jianfeng|0000-0001-6255-5165 | |
| pubs.author-url | ||
| pubs.begin-page | 124109 | |
| pubs.issue | 12 | |
| pubs.organisational-group | Chemistry | |
| pubs.organisational-group | Duke | |
| pubs.organisational-group | Mathematics | |
| pubs.organisational-group | Physics | |
| pubs.organisational-group | Trinity College of Arts & Sciences | |
| pubs.publication-status | Published | |
| pubs.volume | 145 |