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 - 2007 Apr 24

Keywords

  • 4f atomic orbital
  • Cerium oxide
  • Cerium valency
  • Defect
  • Electronic structure
  • Rare-earth element
  • Rare-earth oxide
  • Tight-binding quantum chemical molecular dynamics method

ASJC Scopus subject areas

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

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