A comment to the nudged elastic band method | Zendy

Quapp Wolfgang | Zendy; Bofill Josep Maria | Zendy

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A comment to the nudged elastic band method

Author(s) -

Quapp Wolfgang,

Bofill Josep Maria

Publication year - 2010

Publication title -

journal of computational chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.907

H-Index - 188

eISSN - 1096-987X

pISSN - 0192-8651

DOI - 10.1002/jcc.21540

Subject(s) - path (computing) , gradient descent , descent (aeronautics) , spring (device) , energy (signal processing) , chemistry , computational chemistry , computer science , physics , thermodynamics , quantum mechanics , artificial intelligence , programming language , meteorology , artificial neural network

The minimum energy path (MEP) is an important reaction path concept of theoretical chemistry, and the nudged elastic band (NEB) method with its many facets is a central method to determine the MEP. We demonstrate in this comment that the NEB does not have to lead to a steepest descent pathway (as always assumed). In contrast, as long as it is used without spring forces, it can lead to a gradient extremal. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010

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