鞍点
密度泛函理论
攀登
点(几何)
弹性能
马鞍
物理
材料科学
原子物理学
几何学
数学
量子力学
数学优化
结构工程
工程类
作者
Graeme Henkelman,Blas P. Uberuaga,Hannes Jónsson
摘要
A modification of the nudged elastic band method for finding minimum energy paths is presented. One of the images is made to climb up along the elastic band to converge rigorously on the highest saddle point. Also, variable spring constants are used to increase the density of images near the top of the energy barrier to get an improved estimate of the reaction coordinate near the saddle point. Applications to CH4 dissociative adsorption on Ir(111) and H2 on Si(100) using plane wave based density functional theory are presented.
科研通智能强力驱动
Strongly Powered by AbleSci AI