Show simple item record

Frozen Gaussian approximation with surface hopping for mixed quantum-classical dynamics: A mathematical justification of fewest switches surface hopping algorithms

dc.contributor.author Lu, Jianfeng
dc.contributor.author Zhou, Zhennan
dc.date.accessioned 2017-04-23T15:43:43Z
dc.date.available 2017-04-23T15:43:43Z
dc.date.issued 2017-04-23
dc.identifier http://arxiv.org/abs/1602.06459v5
dc.identifier.uri http://hdl.handle.net/10161/14052
dc.description.abstract We develop a surface hopping algorithm based on frozen Gaussian approximation for semiclassical matrix Schr\"odinger equations, in the spirit of Tully's fewest switches surface hopping method. The algorithm is asymptotically derived from the Schr\"odinger equation with rigorous approximation error analysis. The resulting algorithm can be viewed as a path integral stochastic representation of the semiclassical matrix Schr\"odinger equations. Our results provide mathematical understanding to and shed new light on the important class of surface hopping methods in theoretical and computational chemistry.
dc.format.extent 35 pages
dc.subject math.NA
dc.subject math.NA
dc.subject math-ph
dc.subject math.MP
dc.subject physics.chem-ph
dc.title Frozen Gaussian approximation with surface hopping for mixed quantum-classical dynamics: A mathematical justification of fewest switches surface hopping algorithms
dc.type Journal article
pubs.author-url http://arxiv.org/abs/1602.06459v5
pubs.organisational-group Chemistry
pubs.organisational-group Duke
pubs.organisational-group Mathematics
pubs.organisational-group Physics
pubs.organisational-group Trinity College of Arts & Sciences


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record