Six-dimensional potential energy surface of the dissociative chemisorption of HCl on Au（111） using neural networks

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...

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Veröffentlicht in:	中国科学：化学英文版 2014 (1), p.147-155
1. Verfasser:	LIU TianHui FU BiNa ZHANG Dong H
Format:	Artikel
Sprache:	eng
Schlagworte:	calculations,neural energy networks,wave packet,six-dimensional potential surface,DFT
Online-Zugang:	Volltext
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