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

黃建閔(Jian-Min Huang)

指導教授 ： 蔡政達

國立臺灣大學/理學院/物理研究所/碩士(2012年)

https://doi.org/10.6342/NTU.2012.01402

摘要

無資料

關鍵字

密度泛函理論 ； 動能密度

並列摘要

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.

並列關鍵字

DFT ； Kohn-Sham kinetic energy density

參考文獻

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