Funnel hopping: Searching the cluster potential energy surface over the funnels.


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… (More)
DOI: 10.1063/1.3152121


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