| 单原子状态自洽法的算法 |
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| 引用本文： | 彭红建,谢佑卿,李小波.单原子状态自洽法的算法[J].中南大学学报(自然科学版),2007,38(5):900-905. |
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| 作者姓名： | 彭红建 谢佑卿 李小波 |
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| 作者单位： | 中南大学化学化工学院，中南大学材料科学与工程学院，中南大学材料科学与工程学院 湖南长沙410083，中南大学材料科学与工程学院，湖南长沙，410083，湖南长沙410083，湖南长沙410083 |
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| 基金项目： | 国家自然科学基金;湖南省科技计划 |
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| 摘 要： | 针对传统的算法存在解的精度不高和计算时间长等问题,通过对单原子状态自洽法的算法进行分析,利用数值运算功能极强的MATLAB(MATrix LABoratory)为工具,以金属Cu为例,对确定晶体电子结构的计算方法单原子状态自洽法编程求解。研究结果表明:此法编程时间短,利用该编程求解,解的精度更高,计算效率提高了近100倍,便于引入其他性质,增强标定电子结构的准确性。
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| 关 键 词： | 单原子状态自治法 算法 |
| 文章编号： | 1672-7207（2007）05-0900-06 |
| 修稿时间： | 2006-12-12 |
Algorithms of single-atom self-consistency method |
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| PENG Hong-jian,XIE You-qing,LI Xiao-bo.Algorithms of single-atom self-consistency method[J].Journal of Central South University:Science and Technology,2007,38(5):900-905. |
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| Authors: | PENG Hong-jian XIE You-qing LI Xiao-bo |
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| Affiliation: | 1. School of Chemistry and Chemical Engineering, Central South University, Changsha 410083, China; 2. School of Materials Science and Engineering, Central South University, Changsha 410083, China |
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| Abstract: | Systematic analysis of algorithms of single-atom self-consistency method shows that traditional algorithms have the following the problems: the accuracy of answer is not high and the time of calculation is too long and so on.The MATLAB(MATrix LABoratory) software aggregated the strongest value calculation as a tool.Take metal Cu for example.The solution is introduced for one-atom self-consistency for determining electronic structure of crystals which finished making program in a short time.The answer is more accurate than ever.Its efficiency is enhanced almost by one hundred times.It is convenient to add other properties to accurately determine the electronic structure of crystal. |
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| Keywords: | MATLAB |
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