Path Optimization with Application to Tunneling
Path Optimization with Application to Tunneling
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路径优化及其在隧道中的应用
DOI：
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发表时间：
2010
期刊：
影响因子：
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通讯作者：
H. Jónsson
中科院分区：
文献类型：
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作者：
Dóróthea M. Einarsdóttir;Andri Arnaldsson;Finnbogi Óskarsson;H. Jónsson
提出了一种在高维曲面即多变量标量函数上进行路径优化的方法。该方法涉及同时优化的端点和几个中间点沿沿着的路径，从而使自己很好地并行计算。这是轻推弹性带方法（NEB）的延伸，NEB经常用于在原子尺度系统的能量表面上找到最小能量路径，通常具有数千个变量。该方法使用2维系统和目标函数的各种选择来说明，特别是（1）路径长度，（2）等值线和（3）量子力学隧穿率。使用的隧道路径，以估计隧道速率内的瞬子近似也勾画和说明与应用程序的关联解吸的氢分子从铜表面，一个系统，涉及几百个自由度。
A method is presented for optimizing paths on high dimensional surfaces, i.e. scalar functions of many variables. The method involves optimizing simultaneously the end points and several intermediate points along the path and thus lends itself well to parallel computing. This is an extension of the nudged elastic band method (NEB) which is frequently used to find minimum energy paths on energy surfaces of atomic scale systems, often with several thousand variables. The method is illustrated using 2-dimensional systems and various choices of the object function, in particular (1) path length, (2) iso-contour and (3) quantum mechanical tunneling rate. The use of the tunneling paths to estimate tunneling rates within the instanton approximation is also sketched and illustrated with an application to associative desorption of hydrogen molecule from a copper surface, a system involving several hundred degrees of freedom.