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このアイテムの引用には次の識別子を使用してください:
http://hdl.handle.net/10119/10843
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| タイトル: | Accurate finite element method for atomic calculations based on density functional theory and Hartree-Fock method |
| 著者: | Ozaki, Taisuke
Toyoda, Masayuki |
| キーワード: | Density functional theory
Hartree-Fock method
Finite element method
Atomic calculations |
| 発行日: | 2011-03-03 |
| 出版者: | Elsevier |
| 誌名: | Computer Physics Communications |
| 巻: | 182 |
| 号: | 6 |
| 開始ページ: | 1245 |
| 終了ページ: | 1252 |
| DOI: | 10.1016/j.cpc.2011.02.010 |
| 抄録: | An accurate finite element method is developed for atomic calculations based on density functional theory (DFT) within local density approximation (LDA) and Hartree-Fock (HF) method. The radial wave functions are expanded by cubic Hermite spline functions on a uniform mesh for x = √r, and all the associated integrals are analytically evaluated in conjunction with fitting procedures of the Hartree and the exchange-correlation potentials to the same cubic Hermite spline functions using a set of recurrence formulas. The total energy of atoms systematically converges from above, and the error algebraically decays as the mesh spacing decreases. When the mesh spacing d is taken to be 0.025/√Z bohr^<1/2>, the total energy for an atom of atomic number Z can be calculated within error of 10^<－7> hartree for both the LDA and HF methods. The equal applicability of the method to DFT and the HF method with a similar degree of high accuracy enables the method to be a reliable platform for development of new functionals in DFT such as hybrid functionals. |
| Rights: | NOTICE: This is the author's version of a work accepted for publication by Elsevier. Taisuke Ozaki, Masayuki Toyoda, Computer Physics Communications, 182(6), 2011, 1245-1252, http://dx.doi.org/10.1016/j.cpc.2011.02.010 |
| URI: | http://hdl.handle.net/10119/10843 |
| 資料タイプ: | author |
| 出現コレクション: | z10-10-1. 雑誌掲載論文 (Journal Articles)
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このアイテムのファイル:
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記述 |
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| 19069.pdf | | 230Kb | Adobe PDF | 見る/開く |
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