Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics
出版年份 2012 全文链接
标题
Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics
作者
关键词
-
出版物
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 14, Issue 47, Pages 16187
出版商
Royal Society of Chemistry (RSC)
发表日期
2012-09-18
DOI
10.1039/c2cp42576a
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。- Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors
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- Exchange–Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient
- (2012) Roberto Peverati et al. Journal of Chemical Theory and Computation
- An improved and broadly accurate local approximation to the exchange–correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics
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- Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry
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- Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance
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- M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics
- (2011) Roberto Peverati et al. Journal of Physical Chemistry Letters
- Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation
- (2011) Roberto Peverati et al. Journal of Physical Chemistry Letters
- Validation of electronic structure methods for isomerization reactions of large organic molecules
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- (2011) Martin Schlipf et al. PHYSICAL REVIEW B
- Accurate ab initio predictions of III–V direct-indirect band gap crossovers
- (2010) Jeremy W. Nicklas et al. APPLIED PHYSICS LETTERS
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- Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions
- (2008) Yan Zhao et al. Journal of Chemical Theory and Computation
- Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
- (2008) John P. Perdew et al. PHYSICAL REVIEW LETTERS
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