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Functional dependence of core-excitation energies
https://hiroshima.repo.nii.ac.jp/records/2007267
https://hiroshima.repo.nii.ac.jp/records/2007267dd4a4ec4-3289-4d73-8ca4-ad3e3b7a8f7e
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
JCP_121_10339.pdf (86.3 KB)
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| Item type | デフォルトアイテムタイプ_（フル）(1) | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| 公開日 | 2023-03-18 | |||||||||
| タイトル | ||||||||||
| タイトル | Functional dependence of core-excitation energies | |||||||||
| 言語 | en | |||||||||
| 作成者 |
Takahashi, Osamu
× Takahashi, Osamu
× Pettersson, Lars G. M.
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| アクセス権 | ||||||||||
| アクセス権 | open access | |||||||||
| アクセス権URI | http://purl.org/coar/access_right/c_abf2 | |||||||||
| 権利情報 | ||||||||||
| 権利情報 | Copyright (c) 2004 American Institute of Physics. | |||||||||
| 主題 | ||||||||||
| 主題Scheme | NDC | |||||||||
| 主題 | 430 | |||||||||
| 内容記述 | ||||||||||
| 内容記述 | We examine in depth the functional dependence of computed core-electron binding and excitation energies based on a total-energy difference approach within Kohn-Sham density functional theory. Twenty-seven functional combinations were studied using a database of reliable experimental data on 18 molecules. The computed core-electron binding energies are largely dependent on the choice of exchange functional. The term value of the first resonant excited state and energy differences between the lowest core-excited states are, however, quite insensitive to the choice of functionals since the errors due to the core-region cancel out. Using these results we define a different exchange functional, which mixes two functionals designed by Perdew and Wang (PD86 and PD91), with the best results for both excitation and binding energies obtained for a mixing ratio 60:40 between these. We also reexamine the relativistic corrections for inner-shell excitations. | |||||||||
| 言語 | en | |||||||||
| 出版者 | ||||||||||
| 出版者 | American Institute of Physics | |||||||||
| 言語 | ||||||||||
| 言語 | eng | |||||||||
| 資源タイプ | ||||||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||||||
| 資源タイプ | journal article | |||||||||
| 出版タイプ | ||||||||||
| 出版タイプ | VoR | |||||||||
| 出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||||||
| 関連情報 | ||||||||||
| 識別子タイプ | DOI | |||||||||
| 関連識別子 | 10.1063/1.1809610 | |||||||||
| 関連情報 | ||||||||||
| 識別子タイプ | DOI | |||||||||
| 関連識別子 | http://dx.doi.org/10.1063/1.1809610 | |||||||||
| 収録物識別子 | ||||||||||
| 収録物識別子タイプ | ISSN | |||||||||
| 収録物識別子 | 0021-9606 | |||||||||
| 収録物識別子 | ||||||||||
| 収録物識別子タイプ | NCID | |||||||||
| 収録物識別子 | AA00694991 | |||||||||
| 開始ページ | ||||||||||
| 開始ページ | 10339 | |||||||||
| 書誌情報 |
Journal of Chemical Physics Journal of Chemical Physics 巻 121, 号 21, p. 10339-10345, 発行日 2004-12-01 |
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| 旧ID | 17086 | |||||||||
