Development of Constraint Algorithm for the Number of Electrons in Molecular Orbitals Consisting Mainly $4 f$ Atomic Orbitals of Rare-Earth Elements and Its Introduction to Tight-Binding Quantum Chemical Molecular Dynamics Method

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概要

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• 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 rare-earth element, we developed a novel algorithm to provide a constraint condition for the number of electrons occupying the selected molecular orbitals that mainly consist of $4 f$ 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 $4 f$ atomic orbitals 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.

• Published by the Japan Society of Applied Physics through the Institute of Pure and Applied Physicsの論文
• 2007-04-30

著者

• Del Carpio

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Kubo Momoji

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Takaba Hiromitsu

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Tsuboi Hideyuki

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Miyamoto Akira

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Endou Akira

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Onuma Hiroaki

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Koyama Michihisa

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Takaba Hiromitsu

  Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan

• Jung Sun-Ho

  Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan

• Ishimoto Ryota

  Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan

• Koyama Michihisa

  Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan

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