Force reversed method for locating transition states
文献类型：期刊论文
| 作者 | Sun, Keju1,2; Zhao, Yonghui1,2; Su, Hai-Yan1,2; Li, Wei-Xue1,2 |
| 刊名 | theoretical chemistry accounts
 |
| 出版日期 | 2012-02-01 |
| 卷号 | 131期号:2页码:11181 |
| 关键词 | Potential energy surface Force reversed method Locating transition states |
| 产权排序 | 1,1 |
| 通讯作者 | 李微雪 |
| 英文摘要 | to identify the transition state accurately and efficiently on a high-dimensional potential energy surface is one of the most important topics in kinetic studies on chemical reactions. we present here an algorithm to search the transition state by so-called force reversed method, which only requires a rough reaction direction instead of knowing the initial state and final state. compared to the nudged elastic band method and the dimer method that require multiple images, the present algorithm with only single image required saves significantly the computational cost. the algorithm was implemented in the first-principle periodic total energy calculation package and applied successfully to several prototype surface processes such as the adsorbate diffusion and dissociation on metal surfaces. the results indicate that the force reversed method is efficient, robust to identify the transition state of various surface processes. |
| WOS标题词 | science & technology ; physical sciences |
| 学科主题 | 物理化学 |
| 类目[WOS] | chemistry, physical |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | potential-energy surfaces ; finding saddle-points ; augmented-wave method ; gradient ; oxidation ; cu(111) ; descent ; path ; co |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000302296000014 |
| 公开日期 | 2013-10-11 |
| 源URL | [http://159.226.238.44/handle/321008/118295]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Sun, Keju,Zhao, Yonghui,Su, Hai-Yan,et al. Force reversed method for locating transition states[J]. theoretical chemistry accounts,2012,131(2):11181. |
| APA | Sun, Keju,Zhao, Yonghui,Su, Hai-Yan,&Li, Wei-Xue.(2012).Force reversed method for locating transition states.theoretical chemistry accounts,131(2),11181. |
| MLA | Sun, Keju,et al."Force reversed method for locating transition states".theoretical chemistry accounts 131.2(2012):11181. |
入库方式： OAI收割
来源：大连化学物理研究所
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