| 量化计算中HF和DFT方法研究之比较 |
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| 引用本文： | 于丹凤,李英德.量化计算中HF和DFT方法研究之比较[J].潍坊学院学报,2007,7(4):108-111. |
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| 作者姓名： | 于丹凤 李英德 |
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| 作者单位： | 1. 寒亭技工学校,山东,寒亭,261100
2. 潍坊学院,山东,潍坊,261061 |
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| 摘 要： | 选择C12H10分子作为研究对象,分别利用HF和DFT这两种方法进行了分子几何结构的优化和电子结构的计算.计算结果表明,优化后的几何结构从键长和键角两方面都略有不同,进一步对分子轨道与能级以及分子的基态能等方面进行了比较,表明两者都存在较明显的差异,并且密度泛函方法可以更准确地描述分子的电子结构.
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| 关 键 词： | 哈特利-福克近似 密度泛函理论 几何结构 电子结构 |
| 文章编号： | 1671-4288(2007)04-0108-04 |
| 修稿时间： | 2007年1月20日 |
Comparison between the HF and DFT Methods in Quantum Chemistry |
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| YU Dan-feng,LI Ying-de.Comparison between the HF and DFT Methods in Quantum Chemistry[J].Journal of Weifang University,2007,7(4):108-111. |
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| Authors: | YU Dan-feng LI Ying-de |
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| Abstract: | In this paper,choosing as the studied object,and using Hartree-Fock Theory and Density Founctional Theory,we optimized the geometry structure of the molecule and calculated the electronic structure of it.The results show that the bond length and bond angle are a little different from what they are before optimization.Further comparison in the molecule orbit,the energy levels and the ground-state energy of the molecule,shows that there is obvious difference in these two methods.We found that DFT performs acceptly well and can describes the electronics structure more accurately. |
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| Keywords: | hartree-fock approximation density founctional theory geometry structure electronic structure |
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