Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression

Polyak, Iakov ORCID: https://orcid.org/0000-0002-2894-0657, Richings, Gareth W., Habershon, Scott and Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331 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:	11 Oct 2023 19:43
URI:	https://orca.cardiff.ac.uk/id/eprint/119178

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