期刊
JOURNAL OF CHEMICAL PHYSICS
卷 147, 期 22, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.5007031
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资金
- National Natural Science Foundation of China [21688102, 21590800, 21433009]
- Strategic Priority Research Program of the Chinese Academy of Sciences [XDB17010000]
A new set of diabatic potential energy surfaces (PESs) for LiFH is constructed with artificial neural networks (NNs). The adiabatic PESs of the ground state and the first excited state are directly fitted with NNs. Meanwhile, the adiabatic-to-diabatic transformation (ADT) angles (mixing angles) are obtained by simultaneously fitting energy difference and interstate coupling gradients. No prior assumptions of the functional form of ADT angles are used before fitting, and the ab initio data including energy difference and interstate coupling gradients are well reproduced. Converged dynamical results show remarkable differences between adiabatic and diabatic PESs, which suggests the significance of non-adiabatic processes. Published by AIP Publishing.
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