Estimation of effective exchange integral value of polyradical systems based on the band calculation

International Journal of Quantum Chemistry

Volumn 109, Issue 15, 2009, Pages 3632-3640

  Nakanishi, Yasuyuki ^a   Kitagawa, Yasutaka ^a   Saito, Toru ^a   Kataoka, Yusuke ^a   Matsui, Toru ^a   Kawakami, Takashi ^a   Okumura, Mitsutaka ^a   Yamaguchi, Kizashi ^a  

^a OSAKA UNIVERSITY   (Japan)

Author keywords

Broken symmetry; Density functional theory; Effective exchange integral; Periodic boundary condition; Polyradical

Indexed keywords

BAND CALCULATION; BROKEN SYMMETRY; CLUSTER MODELS; EFFECTIVE EXCHANGE INTEGRALS; MACRO SYSTEMS; PERIODIC BOUNDARY CONDITIONS; POLYRADICALS;

BIOLOGY; BOUNDARY CONDITIONS;

DENSITY FUNCTIONAL THEORY;

EID: 73049090070     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22375     Document Type: Conference Paper

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