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Updated: Jun 22, 2026

Preparation of Free-Surface Hyperbolic Water Vortices
Published on: July 28, 2023
Funnel hopping: Searching the cluster potential energy surface over the funnels
Longjiu Cheng1, Yan Feng, Jie Yang
1School of Chemistry and Chemical Engineering, Anhui University, Hefei, Anhui 230039, People's Republic of China. clj@ustc.edu
Abstract:
We designed a cluster surface smoothing method that can fast locate the minimum of the funnels in the potential energy surface (PES). By inserting the cluster surface smoothing approach into the gradient-based local optimization (LO)-phase and the global optimization (GO)-phase as a second LO-phase, the GO-phase can focus on the global information oWalesf the PES over the various funnels. Following the definition of "basin-hopping" method [D. J. and J. P. K. Doye, J. Phys. Chem. A 101, 5111 (1997)], this method is named as "funnel hopping." Taking a simple version of the genetic algorithm as the GO-phase, the funnel-hopping method can locate all the known putative global minima of the Lennard-Jones clusters and the extremely short-ranged Morse clusters up to cluster size N=160 with much lower costs compared to the basin-hopping methods. Moreover the funnel-hopping method can locate the minimum of various funnels in the PES in one calculation.
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