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Open-boundary cluster model implemented in first-principles calculations for electronic excited states of an adsorbate-surface system
https://ouj.repo.nii.ac.jp/records/8232
https://ouj.repo.nii.ac.jp/records/8232700f5ea4-57b7-416e-a337-0c0f0f047d29
名前 / ファイル | ライセンス | アクション |
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Open-boundary cluster model implemented in first-principles calculations for electronic excited states of an adsorbate-surface system (810.7 kB)
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2014-10-31 | |||||
タイトル | ||||||
タイトル | Open-boundary cluster model implemented in first-principles calculations for electronic excited states of an adsorbate-surface system | |||||
タイトル | ||||||
言語 | en | |||||
タイトル | Open-boundary cluster model implemented in first-principles calculations for electronic excited states of an adsorbate-surface system | |||||
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 | |||||
著者 |
YASUIKE, Tomokazu
× YASUIKE, Tomokazu× NOBUSADA, Katsuyuki |
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抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | Our recently developed open-boundary cluster model (OCM), which allows us to calculate electronic states of a semi-infinite adsorbate-surface system with a finite-small cluster, has been implemented in first-principles calculations to investigate excited states of a real system of a low-coverage Cs/Cu(111). The first-principles calculations are based on a real-space density functional theory (DFT) approach, and the Cs/Cu(111) system is reasonably represented in terms of a cluster of CsCu13 within the OCM approach. An absorption spectrum and the lifetime of excited states of the system are calculated successfully within the linear-response approximation, and the computed results qualitatively agree with experimental observations. Such excited properties are difficult to calculate by using a conventional cluster model (CCM) approach. Despite these advantages, the OCM-DFT approach requires a computational cost almost identical to the cost of CCM. | |||||
書誌情報 |
Physical Review B 巻 84, p. 245408, 発行日 2011-12-08 |
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ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 1098-0121 | |||||
DOI | ||||||
識別子タイプ | DOI | |||||
関連識別子 | 10.1103/PhysRevB.84.245408 | |||||
権利 | ||||||
権利情報 | ©2011 American Physical Society |