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http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/65711
標題: | Kohn-Sham 動能密度在 meta-generalized gradient
近似中的角色 Role of the Kohn-Sham kinetic energy density in meta-generalized gradient approximations |
作者: | Jian-Min Huang 黃建閔 |
指導教授: | 蔡政達(Jeng-Da Chai) |
關鍵字: | 密度泛函理論,動能密度, DFT,Kohn-Sham kinetic energy density, |
出版年 : | 2012 |
學位: | 碩士 |
摘要: | In addition to the density ρ and its gradient ▽ρ,
the meta-generalized gradient approximation (meta-GGA) functional depends on the Kohn-Sham kinetic energy density (KS KED) τ or the Laplacian of the density. In the present work, we study the importance of the KS KED relative to the meta-GGA functional. We replace the KS KED with some approximated KEDs and compare the performance of the original meta-GGA functional and the modified functionals. We choose the M05 functional and replace the KS KED with the approximated orbital free KEDs to generate a series of modified M05 type functionals. The result shows the full τ dependent functional (M05*) is superior to other modified M05 type functionals. The introduce of the KS kinetic energy density τ gives more accurate exchange-correlation functional. |
URI: | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/65711 |
全文授權: | 有償授權 |
顯示於系所單位: | 物理學系 |
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