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Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression

Polyak, Iakov, Richings, Gareth W., Habershon, Scott and Knowles, Peter J. 2019. Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression. Journal of Chemical Physics 150 (4) , -. 10.1063/1.5086358

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Abstract

The method of direct variational quantum nuclear dynamics in a basis of Gaussian wavepackets, combined with the potential energy surfaces fitted on-the-fly using Gaussian process regression, is described together with its implementation. Enabling exact and efficient analytic evaluation of Hamiltonian matrix elements, this approach allows for black-box quantum dynamics of multidimensional anharmonic molecular systems. Example calculations of intra-molecular proton transfer on the electronic ground state of salicylaldimine are provided, and future algorithmic improvements as well as the potential for multiple-state non-adiabatic dynamics are discussed.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Advanced Research Computing @ Cardiff (ARCCA)
Publisher: American Institute of Physics (AIP)
ISSN: 0021-9606
Date of First Compliant Deposit: 4 February 2019
Date of Acceptance: 23 January 2019
Last Modified: 15 Aug 2019 14:01
URI: http://orca.cf.ac.uk/id/eprint/119178

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