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DFT+U: general idea
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Classroom Contents
DFT+U and DFT+U+V: Basic Concepts and Applications - Advanced Quantum ESPRESSO Tutorial 2022
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- 1 Intro
- 2 Outline
- 3 Density Functional Theory
- 4 Case study: cathode materials of Li batteries
- 5 LixCoPO4: e localization and energetics Assessing the oxidation state: total occupation of atomic d states of Co
- 6 Band vs localized pictures: the Hubbard model
- 7 DFT+U: general idea
- 8 DFT+U: correcting DFT with the Hubbard model
- 9 How does the +U correction work?
- 10 e-localization: defects
- 11 Fe minerals of the Earth's interior
- 12 Raman spectra from DFT+U
- 13 LiMnPO4: e localization and energetics
- 14 Localization and covalency: DFT+U+V
- 15 Band semiconductors: Si and GaAs
- 16 Band semiconductors: C, Si and Ge
- 17 DFT+U+V vs hybrids
- 18 Delocalization error
- 19 Static (strong) correlation error
- 20 Potential discontinuities
- 21 Localization in extended systems
- 22 DFT+U and the linearization of energy
- 23 Symmetry breaking and localization
- 24 Summary
