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: | Schools > Chemistry Professional Services > 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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