期刊
CHEMICAL PHYSICS LETTERS
卷 683, 期 -, 页码 228-233出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2017.01.063
关键词
Direct-dynamics; Diabatisation; Grid-based quantum dynamics; Butatriene
资金
- Leverhulme Trust [RPG-2016055]
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. (C) 2017 Elsevier B. V. All rights reserved.
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