Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory
出版年份 2012 全文链接
标题
Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory
作者
关键词
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出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 136, Issue 20, Pages 204111
出版商
AIP Publishing
发表日期
2012-05-25
DOI
10.1063/1.3702391
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Failure of the random-phase-approximation correlation energy
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- Density functional theory and the band gap problem
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- Structural manifestation of the delocalization error of density functional approximations: C4N+2 rings and C20 bowl, cage, and ring isomers
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- Discontinuous Nature of the Exchange-Correlation Functional in Strongly Correlated Systems
- (2009) Paula Mori-Sánchez et al. PHYSICAL REVIEW LETTERS
- Nonlinear optical property calculations of polyynes with long-range corrected hybrid exchange-correlation functionals
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- Fractional spins and static correlation error in density functional theory
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- Discontinuity of the exchange-correlation potential: Support for assumptions used to find it
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- Fractional charge perspective on the band gap in density-functional theory
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- Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction
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- Insights into Current Limitations of Density Functional Theory
- (2008) A. J. Cohen et al. SCIENCE
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