Gómez, Sandra;
Spinlove, Eryn;
Worth, Graham;
(2024)
Benchmarking non-adiabatic quantum dynamics using the molecular Tully models.
Physical Chemistry Chemical Physics
10.1039/d3cp03964a.
(In press).
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Abstract
The on-the-fly direct dynamics variational multi-configuration Gaussian (DD-vMCG) method is validated using the Ibele–Curchod model molecular systems: ethene, DMABN and fulvene.
| Type: | Article |
|---|---|
| Title: | Benchmarking non-adiabatic quantum dynamics using the molecular Tully models |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1039/d3cp03964a |
| Publisher version: | http://dx.doi.org/10.1039/d3cp03964a |
| Language: | English |
| Additional information: | This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third-party material in this article are included in the Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/ |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10185019 |
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