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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]

CollectionsANU Research Publications
Date published: 2010-03-25
Type: Journal article
URI: http://hdl.handle.net/1885/16866
Source: The Journal of Chemical Physics
DOI: 10.1063/1.3364817

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