| LJ团簇和H2O团簇的局域优化计算 |
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| 引用本文： | 胡维军,孟现美,梅良模,李华.LJ团簇和H2O团簇的局域优化计算[J].计算物理,2006,23(5):564-570. |
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| 作者姓名： | 胡维军 孟现美 梅良模 李华 |
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| 作者单位： | 1. 山东师范大学物理系, 山东 济南 250014;2. 山东大学物理系, 山东 济南 250100 |
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| 摘 要： | 将传统分子动力学方法中时间积分步长定义成粒子的最大加速度、最大速度和变化的最大允许空间步长的函数,并给出了空间步长的确定方法.作为对这个算法有效性的检验,计算了较小Lennard-Jones团簇和H2O团簇的稳定结构,发现了新的(H2O)13的最小能结构.
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| 关 键 词： | 算法 LJ团簇 H2O团簇 最小能结构 |
| 文章编号： | 1001-246X（2006）05-0564-07 |
| 收稿时间： | 2005-04-11 |
| 修稿时间： | 2005-08-29 |
A Fast Local Optimization Algorithm for LJ and H2O Clusters |
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| HU Wei-jun,MENG Xian-mei,MEI Liang-mo,LI Hua.A Fast Local Optimization Algorithm for LJ and H2O Clusters[J].Chinese Journal of Computational Physics,2006,23(5):564-570. |
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| Authors: | HU Wei-jun MENG Xian-mei MEI Liang-mo LI Hua |
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| Institution: | 1. Physics Department of Shandong Normal University, Jinan 250014, China;2. Physics Department of Shandong University, Jinan 250100, China |
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| Abstract: | The time step in a molecular dynamic method is defined as a function of the largest acceleration,the largest velocity and the largest allowed space step of a particle.Using this algorithm,the lowest-energy geometries of smaller LJ clusters and H_2O clusters are obtained,and the efficiency of this algorithm is demonstrated.A lowest-energy structure of(H_2O)_(13) is found. |
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| Keywords: | algorithm LJ cluster H2O cluster stable structure |
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