期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 9, 期 3, 页码 1305-1310出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct300951j
关键词
-
资金
- Heidelberg University
- state of Baden-Wuerttemberg
- BASF SE
This letter describes a chain-of-states method that optimizes reaction paths under the sole constraint of equally spaced structures. In contrast to NEB and string methods, it requires no spring forces, interpolation algorithms, or other heuristics to control structure distribution. Rigorous use of a quadratic PES allows calculation of an optimization step with a predefined distribution in Cartesian space. The method is a formal extension of single-structure quasi-Newton methods. An initial guess can be evolved, as in the growing string method.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据