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

Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers

Volumn 46, Issue 4 B, 2007, Pages 2505-2509

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

^a TOHOKU UNIVERSITY   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

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

Indexed keywords

CERIUM COMPOUNDS; CONSTRAINT THEORY; ELECTRONIC STRUCTURE; MOLECULAR DYNAMICS; RARE EARTH ELEMENTS;

4F ATOMIC ORBITALS; CERIUM OXIDE; CERIUM VALENCY; RARE EARTH OXIDES; TIGHT-BINDING QUANTUM CHEMICAL MOLECULAR DYNAMICS METHOD;

ALGORITHMS;

EID: 34547918023     PISSN: 00214922     EISSN: 13474065     Source Type: Journal    
DOI: 10.1143/JJAP.46.2505     Document Type: Article

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