Journal Article10.1063/1.1323224
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
Graeme Henkelman,Hannes Jónsson +1 more
8.4K
TL;DR: An improved way of estimating the local tangent in the nudged elastic band method for finding minimum energy paths is presented, and examples given where a complementary method, the dimer method, is used to efficiently converge to the saddle point.
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Abstract: An improved way of estimating the local tangent in the nudged elastic band method for finding minimum energy paths is presented. In systems where the force along the minimum energy path is large compared to the restoring force perpendicular to the path and when many images of the system are included in the elastic band, kinks can develop and prevent the band from converging to the minimum energy path. We show how the kinks arise and present an improved way of estimating the local tangent which solves the problem. The task of finding an accurate energy and configuration for the saddle point is also discussed and examples given where a complementary method, the dimer method, is used to efficiently converge to the saddle point. Both methods only require the first derivative of the energy and can, therefore, easily be applied in plane wave based density-functional theory calculations. Examples are given from studies of the exchange diffusion mechanism in a Si crystal, Al addimer formation on the Al(100) surfa...
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A climbing image nudged elastic band method for finding saddle points and minimum energy paths
TL;DR: In this article, a modification of the nudged elastic band method for finding minimum energy paths is presented, where one of the images is made to climb up along the elastic band to converge rigorously on the highest saddle point.
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A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives
Graeme Henkelman,Hannes Jónsson +1 more
TL;DR: In this article, a method for finding saddle points without knowledge of the final state of the transition is described, which only makes use of first derivatives of the potential energy and is therefore applicable in situations where second derivatives are too costly or too tedious to evaluate, for example, in plane wave based density functional theory calculations.
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