String method for the study of rare events
String method for the study of rare events
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DOI：
10.1103/physrevb.66.052301
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发表时间：
2002-08-01
影响因子：
3.7
通讯作者：
Vanden-Eijnden, E
中科院分区：
文献类型：
--
作者：
Weinan, E;Ren, WQ;Vanden-Eijnden, E
我们提出了一个有效的方法计算过渡路径，自由能障碍，并在复杂的系统相对平滑的能源景观的过渡率。该方法通过演化字符串来进行，即，具有内在参数化的光滑曲线，其动力学将它们带到配置空间中两个亚稳区域之间的最可能过渡路径。自由能垒和跃迁速率可以通过在弦周围的标准伞形采样来确定。应用伦纳-琼斯集团重排和热致开关的磁性薄膜。
We present an efficient method for computing the transition pathways, free energy barriers, and transition rates in complex systems with relatively smooth energy landscapes. The method proceeds by evolving strings, i.e., smooth curves with intrinsic parametrization whose dynamics takes them to the most probable transition path between two metastable regions in configuration space. Free energy barriers and transition rates can then be determined by a standard umbrella sampling around the string. Applications to Lennard-Jones cluster rearrangement and thermally induced switching of a magnetic film are presented.