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Quantum grow—A quantum dynamics sampling approach for growing potential energy surfaces and nonadiabatic couplings

Godsi, Oded; Collins, Michael A.; Peskin, Uri

Description

A quantum sampling algorithm for the interpolation of diabatic potential energy matrices by the Grow method is introduced. The new procedure benefits from penetration of the wave packet into classically forbidden regions, and the accurate quantum mechanical description of nonadiabatic transitions. The increased complexity associated with running quantum dynamics is reduced by using approximate low order expansions of the nuclear wave function within a Multi-configuration time-dependent Hartree...[Show more]

dc.contributor.authorGodsi, Oded
dc.contributor.authorCollins, Michael A.
dc.contributor.authorPeskin, Uri
dc.date.accessioned2015-11-27T03:31:46Z
dc.date.available2015-11-27T03:31:46Z
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/1885/16866
dc.description.abstractA quantum sampling algorithm for the interpolation of diabatic potential energy matrices by the Grow method is introduced. The new procedure benefits from penetration of the wave packet into classically forbidden regions, and the accurate quantum mechanical description of nonadiabatic transitions. The increased complexity associated with running quantum dynamics is reduced by using approximate low order expansions of the nuclear wave function within a Multi-configuration time-dependent Hartree scheme during the Grow process. The sampling algorithm is formulated and applied for three representative test cases, demonstrating the recovery of analytic potentials by the interpolated ones, and the convergence of a dynamic observable.
dc.description.sponsorshipThis research was supported by the German Israeli Foundation for research and development.
dc.publisherAmerican Institute of Physics (AIP)
dc.rightshttp://www.sherpa.ac.uk/romeo/issn/0021-9606..."Publishers version/PDF may be used on author's personal website, institutional website or institutional repository" from SHERPA/RoMEO site (as at 27/11/15). Copyright 2010 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics and may be found at https://doi.org/10.1063/1.3364817
dc.sourceThe Journal of Chemical Physics
dc.subjectKeywords: Diabatic potentials; Energy matrix; Forbidden region; Low order; Non-adiabatic coupling; Non-adiabatic transitions; Nuclear wave functions; Quantum dynamics; Quantum mechanical; Sampling algorithm; Test case; Time-dependent; Learning algorithms; Potential
dc.titleQuantum grow—A quantum dynamics sampling approach for growing potential energy surfaces and nonadiabatic couplings
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume132
dc.date.issued2010-03-25
local.identifier.absfor030703
local.identifier.ariespublicationu4217927xPUB494
local.publisher.urlhttps://www.aip.org/
local.type.statusPublished Version
local.contributor.affiliationGodsi, Oded, Technion-Israel Institute of Technology, Israel
local.contributor.affiliationCollins, Michael, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National University
local.contributor.affiliationPeskin, Uri, Technion-Israel Institute of Technology, Israel
local.identifier.essn1089-7690
local.bibliographicCitation.issue12
local.bibliographicCitation.startpage124106
local.bibliographicCitation.lastpage124106/8
local.identifier.doi10.1063/1.3364817
local.identifier.absseo970103
dc.date.updated2016-02-24T10:43:45Z
local.identifier.scopusID2-s2.0-77950452052
local.identifier.thomsonID000276209700011
CollectionsANU Research Publications

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