| 一种周期库仑作用势优化法的改进 | |
| 李名锐 ; 周刚 ; 初哲 ; 马坤 ; 钱秉文 ; LI Mingrui ; ZHOU Gang ; CHU Zhe ; MA Kun ; QIAN Bingwen | |
| 2016-03-30 ; 2016-03-30 | |
| 关键词 | 长程作用 优化法 库仑势 Ewald求和 多体 long-range interaction optimized method Coulomb potential Ewald summation N-body O561 |
| 其他题名 | An Improved Optimized Method for Periodic Coulomb Potential |
| 中文摘要 | 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k c r c≥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.; 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 k c r c ≥15. New potential was tested on dense liquid hydrogen which shows lower pressure and energy than Natoli and Ewald potentials. |
| 语种 | 中文 ; 中文 |
| 内容类型 | 期刊论文 |
| 源URL | [http://ir.lib.tsinghua.edu.cn/ir/item.do?handle=123456789/143092]  |
| 专题 | 清华大学 |
| 推荐引用方式 GB/T 7714 | 李名锐,周刚,初哲,等. 一种周期库仑作用势优化法的改进[J],2016, 2016. |
| APA | 李名锐.,周刚.,初哲.,马坤.,钱秉文.,...&QIAN Bingwen.(2016).一种周期库仑作用势优化法的改进.. |
| MLA | 李名锐,et al."一种周期库仑作用势优化法的改进".(2016). |
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