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

    Research output: Contribution to journalArticlepeer-review

    7 Citations (Scopus)

    Abstract

    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.

    Original languageEnglish
    Pages (from-to)2505-2509
    Number of pages5
    JournalJapanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
    Volume46
    Issue number4 B
    DOIs
    Publication statusPublished - Apr 24 2007

    All Science Journal Classification (ASJC) codes

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

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