Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points

Graeme Henkelman, Hannes Jónsson

Research output: Contribution to journalArticlepeer-review

5115 Citations (Scopus)

Abstract

The minimum energy path (MEP) between a given initial and final state of a transition was found by using an improved way of estimating the local tangent in the nudged elastic band (NEB) method. The accurate energy and configuration for the saddle point was found by using the dimer method. The NEB was used to get the rough estimate of the shape of the MEP, and a search for the saddle point using the dimer method was found to cut the overall computational effort.

Original languageEnglish
Pages (from-to)9978-9985
Number of pages8
JournalJournal of Chemical Physics
Volume113
Issue number22
DOIs
Publication statusPublished - 8 Dec 2000

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