Fractional occupation numbers and spin density functional calculations of degenerate systems

International Journal of Quantum Chemistry

Volumn 93, Issue 5, 2003, Pages 317-323

  Takeda, R ^a   Yamanaka, S ^a   Yamaguchi, K ^a  

^a OSAKA UNIVERSITY   (Japan)

Author keywords

Degenerate systems; Ensemble density; Fractional occupation numbers; Nondynamic correlation; Spin density functional theory

Indexed keywords

CORRELATION METHODS; ENTROPY; ETHYLENE; INTERPOLATION; PROBABILITY DENSITY FUNCTION;

SPIN DENSITY FUNCTIONAL THEORY;

ELECTRONIC STRUCTURE;

EID: 0038104873     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10359     Document Type: Conference Paper

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