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Reply to the comment by Sheppard and Henkelman on the nudged elastic band method

✍ Scribed by Wolfgang Quapp; Josep Maria Bofill

Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
47 KB
Volume
32
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

We reject a comment of Sheppard and Henkelman. Β© 2011 Wiley Periodicals, Inc. J Comput Chem , 2011.

πŸ“œ SIMILAR VOLUMES

A comment to the nudged elastic band met
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## Abstract 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 p

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## Abstract A recent letter to the editor (Quapp and Bofill, J Comput Chem 2010, 31, 2526) claims that the nudged elastic band (NEB) method can converge toward gradient extremal paths and not to steepest descent paths, as has been assumed. Here, we show that the NEB does in fact converge to steepes

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Now wvaph = -Pwv2h so that (aAG/ap)T = AV and any pressure-variation of AF (through elastic moduli) is irrelevant. A lattice diffusivity increasing with increasing pressure implies a negative activation volume AV. However, it is not certain that the simple effect on lattice diffusion was measured