| 自动化势能面搜索方法新进展 |
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| 引用本文： | 商城,刘智攀. 自动化势能面搜索方法新进展[J]. 中国科学:化学, 2013, 0(12): 1640-1653 |
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| 作者姓名： | 商城 刘智攀 |
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| 作者单位： | 物质计算科学教育部重点实验室、上海市分子催化和功能材料重点实验室、复旦大学化学系,上海200433 |
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| 基金项目： | 致谢本工作得到国家自然科学基金项目（21361130019,21173051）、国家重点基础研究发展计划项目（973项目,2011CB808500,2013CB834603）、上海市科学技术委员会（08DZ2270500）和上海市教委高校特聘教授岗位（东方学者）资助,特此一并致谢. |
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| 摘 要： | 本文简要介绍了势能面搜索的两个主要问题，即过渡态搜索和全局势能面搜索，并针对这两个问题介绍了本研究组最近发展的3种方法，即限制最小化双子算法、偏置势函数辅助限制性最小化双子算法以及势能面随机行走方法．这3种方法均只需计算一阶梯度，能够用于快速自动化的搜索过渡态以及势能面．通过几个典型例子分别说明了3种方法的特点及优势．
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| 关 键 词： | 势能面搜索过渡态搜索全局最优化 |
The recent development of automated methods for potential energy surface exploration |
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| SHANG Cheng,LIU ZhiPan. The recent development of automated methods for potential energy surface exploration[J]. Scientia Sinica Chimica, 2013, 0(12): 1640-1653 |
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| Authors: | SHANG Cheng LIU ZhiPan |
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| Affiliation: | ( Key Laboratory of Computational Physical Science, Ministry of Education; Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials; Department of Chemistry, Fudan University, Shanghai 200433, China ) |
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| Abstract: | In this review, we briefly outline two key problems of potential energy surface searching, namely the location of the transition state and exploration of PES. Besides, we introduce three new methods developed recently： the constrained Broyden dimer method （CBD）, the bias potential constrained Broyden dimer method （BP-CBD） and the stochastic surface walking method （SSW）. By several example systems applying these methods, the feature of our methods is discussed, and the possibility for automated PES exploration for structure and pathway prediction is demonstrated. |
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| Keywords: | exploration of potential energy surface location of transition state global optimization |
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