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Direct grid-based quantum dynamics on propagated diabatic potential energy surfaces
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Habershon, Scott and Richings, Gareth (2017) Direct grid-based quantum dynamics on propagated diabatic potential energy surfaces. Chemical Physics Letters, 683 . pp. 228-233. doi:10.1016/j.cplett.2017.01.063 ISSN 0009-2614.
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Official URL: https://doi.org/10.1016/j.cplett.2017.01.063
Abstract
We present a method for performing non-adiabatic, grid-based nuclear quantum dynamics calculations using diabatic potential energy surfaces (PESs) generated “on-the-fly”. Gaussian process regression is used to interpolate PESs by using electronic structure energies, calculated at points in configuration space determined by the nuclear dynamics, and diabatising the results using the propagation diabatisation method reported recently (Richings and Worth, 2015). Our new method is successfully demonstrated using a grid-based approach to model the non-adiabatic dynamics of the butatriene cation. Overall, our scheme offers a route towards accurate quantum dynamics on diabatic PESs learnt on-the-fly.
| Item Type: | Journal Article | ||||||||||
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| Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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| Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Centre for Scientific Computing |
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| Library of Congress Subject Headings (LCSH): | Quantum theory, Spectrum analysis , Femtochemistry | ||||||||||
| Journal or Publication Title: | Chemical Physics Letters | ||||||||||
| Publisher: | Elsevier BV | ||||||||||
| ISSN: | 0009-2614 | ||||||||||
| Official Date: | 1 September 2017 | ||||||||||
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| Volume: | 683 | ||||||||||
| Page Range: | pp. 228-233 | ||||||||||
| DOI: | 10.1016/j.cplett.2017.01.063 | ||||||||||
| Status: | Peer Reviewed | ||||||||||
| Publication Status: | Published | ||||||||||
| Access rights to Published version: | Restricted or Subscription Access | ||||||||||
| Date of first compliant deposit: | 3 January 2017 | ||||||||||
| Date of first compliant Open Access: | 30 January 2018 | ||||||||||
| RIOXX Funder/Project Grant: |
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