A modified nudged elastic band algorithm with adaptive spring lengths
نویسندگان
چکیده
We present a modified version of the nudged elastic band (NEB) algorithm to find minimum energy paths connecting two known configurations. show that replacing harmonic band-energy term with discretized Onsager–Machlup action leads NEB adaptive spring lengths automatically increase resolution path around saddle point potential surface. The method has same computational cost per optimization step standard and does not introduce additional parameters. applications isomerization alanine dipeptide, elimination hydrogen from ethane, healing 5-77-5 defect in graphene.
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ژورنال
عنوان ژورنال: Journal of Chemical Physics
سال: 2021
ISSN: ['1520-9032', '1089-7690', '0021-9606']
DOI: https://doi.org/10.1063/5.0059593