期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 11, 期 18, 页码 7552-7558出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.0c02173
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资金
- National Key R&D Program of China [2018YFE0203003]
- National Natural Science Foundation of China [21722307, 21673233, 21590804, 21688102]
- Strategic Priority Research Program [XDB17000000]
- LiaoNing Revitalization Talents Program [XLYC1907190]
We propose a numerically simple and straightforward, yet accurate and efficient neural networks-based fitting strategy to construct coupled potential energy surfaces (PESs) in a quasi-diabatic representation. The fundamental invariants are incorporated to account for the complete nuclear permutation inversion symmetry. Instead of derivative couplings or interstate couplings, a so-called modified derivative coupling term is fitted by neural networks, resulting in accurate description of near degeneracy points, such as the conical intersections. The adiabatic energies, energy gradients, and derivative couplings are well reproduced, and the vanishing of derivative couplings as well as the isotropic topography of adiabatic and diabatic energies in asymptotic regions are automatically satisfied. All of these features of the coupled global PESs are requisite for accurate dynamics simulations. Our approach is expected to be very useful in developing highly accurate coupled PESs in a quasi-diabatic representation in an efficient machine learning-based way.
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