Which hybrid GGA DFT is suitable for Cu2O2 systems if the spin contamination error is removed?

Chemical Physics

Volumn 368, Issue 1-2, 2010, Pages 1-6

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

^a OSAKA UNIVERSITY   (Japan)

Author keywords

Broken symmetry; Cu2O2; DFT; Spin contamination

Indexed keywords

EID: 76049093677     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2009.12.014     Document Type: Article

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