Skip navigation
Skip navigation

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

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


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
Source: The Journal of Chemical Physics
DOI: 10.1063/1.3364817


File Description SizeFormat Image
01_Godsi_Quantum_grow—A_quantum_2010.pdf453.53 kBAdobe PDFThumbnail

Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  20 July 2017/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator