WHEN DO GRADIENT OPTIMIZATIONS CONVERGE TO SADDLE-POINTS

被引：13

作者：

UPPENBRINK, J

WALES, DJ

机构：

[1] University Chemical Laboratories, Cambridge, CB2 1EW, Lensfield Road

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 190卷 / 05期

关键词：

D O I：

10.1016/0009-2614(92)85171-6

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A simple theory is presented to analyse the probability that a gradient-only energy optimisation converges to a saddle point rather than a local minimum on a model potential energy surface. The theory is tested for fifty-one Lennard-Jones saddles and is found to be in good agreement with the observed behaviour for data ranging over five orders of magnitude.

引用

收藏

页码：447 / 452

页数：6

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