Development of constraint algorithm for the number of electrons in molecular orbitals consisting mainly 4f atomic orbitals of rare-earth elements and its introduction to tight-binding quantum chemical molecular dynamics method

Akira Endou, Hiroaki Onuma, Sun Ho Jung, Ryota Ishimoto, Hideyuki Tsuboi, Michihisa Koyama, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

    研究成果: Contribution to journalArticle査読

    7 被引用数 (Scopus)

    抄録

    Our original tight-binding quantum chemical molecular dynamics code, "Colors", has been successfully applied to the theoretical investigation of complex materials including rare-earth elements, e.g., metal catalysts supported on a CeO2 surface. To expand our code so as to obtain a good convergence for the electronic structure of a calculation system including a rareearth element, we developed a novel algorithm to provide a constraint condition for the number of electrons occupying the selected molecular orbitais that mainly consist of 4f atomic orbitals of the rare-earth element. This novel algorithm was introduced in Colors. Using Colors, we succeeded in obtaining the classified electronic configurations of the 4f atomic orbitais of Ce4+ and reduced Ce ions in a CeO2 bulk model with one oxygen defect, which makes it difficult to obtain a good convergence using a conventional first-principles quantum chemical calculation code.

    本文言語英語
    ページ(範囲)2505-2509
    ページ数5
    ジャーナルJapanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
    46
    4 B
    DOI
    出版ステータス出版済み - 4 24 2007

    All Science Journal Classification (ASJC) codes

    • Engineering(all)
    • Physics and Astronomy(all)

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