Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
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DOI：
10.1063/1.1323224
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发表时间：
2000-12-08
影响因子：
4.4
通讯作者：
Jónsson, H
中科院分区：
文献类型：
--
作者：
Henkelman, G;Jónsson, H
提出了一种在微移弹性带方法中估计局部正切以寻找最小能量路径的改进方法。在沿着最小能量路径的力与垂直于该路径的恢复力相比较大的系统中，并且当系统的许多图像包含在弹性带中时，可能会出现扭结并阻止弹性带收敛到最小能量路径。我们展示了扭结是如何产生的，并提出了一种改进的估计局部切线的方法来解决该问题。还讨论了为鞍点找到准确能量和构型的任务，并给出了使用补充方法（二聚体方法）有效收敛到鞍点的示例。两种方法仅需要能量的一阶导数，因此可以轻松应用于基于平面波的密度泛函理论计算。举例包括 Si 晶体中的交换扩散机制、Al(100) 表面上 Al 加二聚体的形成以及 Ir(111) 表面上 CH4 的解离吸附。 (C) 2000 年美国物理研究所。 [S0021-9606(00)70546-0]。
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) surface, and dissociative adsorption of CH4 on an Ir(111) surface. (C) 2000 American Institute of Physics. [S0021-9606(00)70546-0].