DFT+U and DFT+U+V: Basic Concepts and Applications - Lecture 3.1

DFT+U and DFT+U+V: Basic Concepts and Applications - Lecture 3.1

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Intro

1 of 11

1 of 11

Intro

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DFT+U and DFT+U+V: Basic Concepts and Applications - Lecture 3.1

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  1. 1 Intro
  2. 2 Density Functional Theory
  3. 3 Case study: cathode materials of Li batterie
  4. 4 Band vs localized pictures: the Hubbard mode
  5. 5 How does the +U correction work?
  6. 6 Theoretical framework
  7. 7 Fractional occupations
  8. 8 DFT+U and the linearization of energy
  9. 9 Symmetry breaking and localization
  10. 10 Take home messages
  11. 11 Postdoc positions

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