| 一种周期库仑作用势优化法的改进 |
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| 引用本文： | 李名锐,周刚,初哲,马坤,钱秉文.一种周期库仑作用势优化法的改进[J].计算物理,2014,31(1):121-126. |
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| 作者姓名： | 李名锐 周刚 初哲 马坤 钱秉文 |
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| 作者单位： | 1. 清华大学工程物理系, 北京 100084;2. 西北核技术研究所, 西安 710024 |
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| 基金项目： | 国家部委基金(D413011301)资助项目 |
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| 摘 要： | 利用简单多项式基组拟合变化平缓的长程作用部分,并增加多个限定条件以提高优化势与库仑势的局部重合度,对Natoli优化法进行改进.在不增加计算复杂度的前提下,得到平均偏差明显降低的优化势;建议优化时划分r空间与k空间的准则取kcrc ≥ 15.在稠密液氢分子模拟中,优化法获得的能量及压力均小于Natoli法与Ewald法的结果.
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| 关 键 词： | 长程作用 优化法 库仑势 Ewald求和 多体 |
| 收稿时间： | 2013-03-10 |
| 修稿时间： | 2013-06-24 |
An Improved Optimized Method for Periodic Coulomb Potential |
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| LI Mingrui,ZHOU Gang,CHU Zhe,MA Kun,QIAN Bingwen.An Improved Optimized Method for Periodic Coulomb Potential[J].Chinese Journal of Computational Physics,2014,31(1):121-126. |
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| Authors: | LI Mingrui ZHOU Gang CHU Zhe MA Kun QIAN Bingwen |
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| Affiliation: | 1. Department of Engineering Physics, Tsiughua University, Beijing 100084, China;2. Northwest Institute of Nuclear Technology, Xi'an 710024, China |
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| Abstract: | Optimization method for Coulomb potential by Natoli was improved,in which simple polynomial basis functions are used to fit slowly varying long-rang part of potential,and limited conditions are set to enhance consistency.Without increasing computational complexities,an optimal potential with lower mean squared difference is obtained.Cutoff criterion in real and reciprocal space determining optimal breakup of exact potential is suggested kcrc ≥ 15.New potential was tested on dense liquid hydrogen which shows lower pressure and energy than Natoli and Ewald potentials. |
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| Keywords: | long-range interaction optimized method Coulomb potential Ewald summation N-body |
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