TITLE

Simplified and improved string method for computing the minimum energy paths in barrier-crossing events

AUTHOR(S)
Weinan E.; Weiqing Ren; Vanden-Eijnden, Eric
PUB. DATE
April 2007
SOURCE
Journal of Chemical Physics;4/28/2007, Vol. 126 Issue 16, p164103
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
We present a simplified and improved version of the string method, originally proposed by E et al. [Phys. Rev. B 66, 052301 (2002)] for identifying the minimum energy paths in barrier-crossing events. In this new version, the step of projecting the potential force to the direction normal to the string is eliminated and the full potential force is used in the evolution of the string. This not only simplifies the numerical procedure, but also makes the method more stable and accurate. We discuss the algorithmic details of the improved string method, analyze its stability, accuracy and efficiency, and illustrate it via numerical examples. We also show how the string method can be combined with the climbing image technique for the accurate calculation of saddle points and we present another algorithm for the accurate calculation of the unstable directions at the saddle points.
ACCESSION #
24985183

 

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