TY - JOUR
T1 - Simplified and improved string method for computing the minimum energy paths in barrier-crossing events
AU - E, Weinan
AU - Ren, Weiqing
AU - Vanden-Eijnden, Eric
N1 - Funding Information:
The authors thank Giovanni Ciccotti, Bob Kohn, and Mitch Luskin for useful discussions and comments. One of the authors (W.E.) was partially supported by ONR Grant No. N00014-01-1-0674 and DOE Grant No. DE-FG02-03ER25587. One of the authors (W.R.) was supported by NSF Grant No. DMS-0604382. One of the authors (E.V.-E.) was partially supported by NSF Grant Nos. DMS02-09959 and DMS02-39625, and by ONR Grant No. N00014-04-1-0565.
PY - 2007
Y1 - 2007
N2 - We present a simplified and improved version of the string method, originally proposed by E [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.
AB - We present a simplified and improved version of the string method, originally proposed by E [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.
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U2 - 10.1063/1.2720838
DO - 10.1063/1.2720838
M3 - Article
AN - SCOPUS:34247881948
SN - 0021-9606
VL - 126
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 16
M1 - 164103
ER -