Critical analysis of the effects of local projection and Coulomb anisotropy in the LDA+U approach

来源 :The 15th ICQC International Congress of Quantum Chemistry(第1 | 被引量 : 0次 | 上传用户：ji5261

【摘要】

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【作者】

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Yue-Chao Wang Hong Jiang

【机构】

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College of Chemistry and Molecular Engineering,Peking University,P.R.China

【出处】

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The 15th ICQC International Congress of Quantum Chemistry(第1

【发表日期】

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2015年5期

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Local density approximation plus the Hubbard U correction(LDA+U) method is widely used in first-principles studies of strongly correlated systems,as it can give qualitatively(and sometimes,semi-quantitatively) correct description of energetic and structural properties of many strongly correlated systems with similar computational cost as LDA.

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Critical analysis of the effects of local projection and Coulomb anisotropy in the LDA+U approach

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