A comment to the nudged elastic band method.
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.
Quapp
Wolfgang
W
Bofill
Josep Maria
JM