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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/10119/10840
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| タイトル: | Numerical evaluation of electron repulsion integrals for pseudoatomic orbitals and their derivatives |
| 著者: | Toyoda, Masayuki
Ozaki, Taisuke |
| キーワード: | density functional theory
integral equations
nuclear screening
orbital calculations |
| 発行日: | 2009-03-25 |
| 出版者: | American Institute of Physics |
| 誌名: | Journal of Chemical Physics |
| 巻: | 130 |
| 号: | 12 |
| 開始ページ: | 124114-1 |
| 終了ページ: | 124114-7 |
| DOI: | 10.1063/1.3082269 |
| 抄録: | A numerical method to calculate the four-center electron-repulsion integrals for strictly localized pseudoatomic orbital basis sets has been developed. Compared to the conventional Gaussian expansion method, this method has an advantage in the ease of combination with O(N) density functional calculations. Additional mathematical derivations are also presented including the analytic derivatives of the integrals with respect to atomic positions and spatial damping of the Coulomb interaction due to the screening effect. In the numerical test for a simple molecule, the convergence up to 10^<−5> hartree in energy is successfully obtained with a feasible cost of computation. |
| Rights: | Copyright 2009 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Masayuki Toyoda and Taisuke Ozaki, Journal of Chemical Physics, 130(12), 124114 (2009) and may be found at http://dx.doi.org/10.1063/1.3082269 |
| URI: | http://hdl.handle.net/10119/10840 |
| 資料タイプ: | publisher |
| 出現コレクション: | z10-10-1. 雑誌掲載論文 (Journal Articles)
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