| 1 | Six-dimensional potential energy surface of the dissociative chemisorption of HCl on Au(111) using neural networks显示文摘We constructed a six-dimensional potential energy surface(PES)for the dissociative chemisorption of HCl on Au(111)using the neural networks method based on roughly 70000 energies obtained from extensive density functional theory(DFT)calculations.The resulting PES is accurate and smooth,based on the small fitting errors and good agreement between the fitted PES and the direct DFT calculations.Time-dependent wave packet calculations show that the potential energy surface is very well converged with respect to the number of DFT data points,as well as to the fitting process.The dissociation probabilities of HCl initially in the ground rovibrational state from six-dimensional quantum dynamical calculations are quite diferent from the four-dimensional fixed-site calculations,indicating it is essential to perform full-dimensional quantum dynamical studies for the title molecule-surface interaction system. | LIU TianHui FU BiNa ZHANG Dong H | 2014 | Science China Chemistry2014，57，1： | 2 |
| 2 | Accurate fundamental invariant-neural network representation of ab initio potential energy surfaces显示文摘Highly accurate potential energy surfaces are critically important for chemical reaction dynamics.The large number of degrees of freedom and the intricate symmetry adaption pose a big challenge to accurately representing potential energy surfaces(PESs)for polyatomic reactions.Recently,our group has made substantial progress in this direction by developing the fundamental invariant-neural network(FI-NN)approach.Here,we review these advances,demonstrating that the FI-NN approach can represent highly accurate,global,full-dimensional PESs for reactive systems with even more than 10 atoms.These multi-channel reactions typically involve many intermediates,transition states,and products.The complexity and ruggedness of this potential energy landscape present even greater challenges for full-dimensional PES representation.These PESs exhibit a high level of complexity,molecular size,and accuracy of fit.Dynamics simulations based on these PESs have unveiled intriguing and novel reaction mechanisms,providing deep insights into the intricate dynamics involved in combustion,atmospheric,and organic chemistry. | Bina Fu Dong H.Zhang | 2023 | National Science Review2023，10，12： | 0 |
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