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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/10119/10834
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| タイトル: | Exchange functional by a range-separated exchange hole |
| 著者: | Toyoda, Masayuki
Ozaki, Taisuke |
| キーワード: | exchange-hole density
density-functional theory
Kohn-Sham scheme |
| 発行日: | 2011-03-29 |
| 出版者: | American Physical Society |
| 誌名: | Physical Review A |
| 巻: | 83 |
| 号: | 3 |
| 開始ページ: | 032515-1 |
| 終了ページ: | 032515-7 |
| DOI: | 10.1103/PhysRevA.83.032515 |
| 抄録: | An approximation to the exchange-hole density is proposed for the evaluation of the exact exchange energy in electronic structure calculations within the density-functional theory and the Kohn-Sham scheme. Based on the localized nature of density matrix, the exchange hole is divided into the short-range (SR) and long-range (LR) parts by using an adequate filter function, where the LR part is deduced by matching of moments with the exactly calculated SR counterpart, ensuring the correct asymptotic －1/r behavior of the exchange potential. With this division, the time-consuming integration is truncated at a certain interaction range, largely reducing the computation cost. The total energies, exchange energies, exchange potentials, and eigenvalues of the highestoccupied orbitals are calculated for the noble-gas atoms. The close agreement of the results with the exact values suggests the validity of the approximation. |
| Rights: | Masayuki Toyoda and Taisuke Ozaki, Physical Review A, 83(3), 2011, 032515. Copyright 2011 by the American Physical Society. http://dx.doi.org/10.1103/PhysRevA.83.032515 |
| URI: | http://hdl.handle.net/10119/10834 |
| 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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このアイテムのファイル:
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記述 |
サイズ | 形式 |
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| 19068.pdf | | 297Kb | Adobe PDF | 見る/開く |
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