Converged quantum dynamics with modified Shepard interpolation and Gaussian wave packets
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Frankcombe, Terry; Collins, Michael; Worth, Graham A
Description
A new hybrid method is presented in which modified Shepard interpolation of a potential energy surface is combined with time-dependent quantum dynamics calculations. The propagation of a wave packet composed of fixed-width Gaussian functions allows a one-to-one mapping between the quantum dynamics results and a small number of quantum trajectories, allowing electronic structure theory calculations to be performed preferentially in dynamically-important regions. The method is designed for...[Show more]
dc.contributor.author | Frankcombe, Terry | |
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dc.contributor.author | Collins, Michael | |
dc.contributor.author | Worth, Graham A | |
dc.date.accessioned | 2015-12-10T22:53:46Z | |
dc.identifier.issn | 0009-2614 | |
dc.identifier.uri | http://hdl.handle.net/1885/59492 | |
dc.description.abstract | A new hybrid method is presented in which modified Shepard interpolation of a potential energy surface is combined with time-dependent quantum dynamics calculations. The propagation of a wave packet composed of fixed-width Gaussian functions allows a one-to-one mapping between the quantum dynamics results and a small number of quantum trajectories, allowing electronic structure theory calculations to be performed preferentially in dynamically-important regions. The method is designed for demonstrable convergence of the quantum dynamics results from ab initio calculations. The photodissociation of NOCl is used as a test case. | |
dc.publisher | Elsevier | |
dc.source | Chemical Physics Letters | |
dc.subject | Keywords: Ab initio calculations; Electronic structure theory; Gaussian functions; Gaussian Wave Packets; Hybrid method; One-to-one mappings; Quantum dynamics; Quantum trajectories; Test case; Time-dependent quantum dynamics; Electronic structure; Interpolation; Qu | |
dc.title | Converged quantum dynamics with modified Shepard interpolation and Gaussian wave packets | |
dc.type | Journal article | |
local.description.notes | Imported from ARIES | |
local.identifier.citationvolume | 489 | |
dc.date.issued | 2010 | |
local.identifier.absfor | 030703 - Reaction Kinetics and Dynamics | |
local.identifier.ariespublication | u4217927xPUB493 | |
local.type.status | Published Version | |
local.contributor.affiliation | Frankcombe, Terry, College of Physical and Mathematical Sciences, ANU | |
local.contributor.affiliation | Collins, Michael, College of Physical and Mathematical Sciences, ANU | |
local.contributor.affiliation | Worth, Graham A, University of Birmingham | |
local.description.embargo | 2037-12-31 | |
local.bibliographicCitation.issue | 4-6 | |
local.bibliographicCitation.startpage | 242 | |
local.bibliographicCitation.lastpage | 247 | |
local.identifier.doi | 10.1016/j.cplett.2010.02.068 | |
local.identifier.absseo | 970103 - Expanding Knowledge in the Chemical Sciences | |
dc.date.updated | 2016-02-24T10:43:45Z | |
local.identifier.scopusID | 2-s2.0-77950020777 | |
local.identifier.thomsonID | 000276190600020 | |
Collections | ANU Research Publications |
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