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

Explore the advanced concepts of Density Functional Theory (DFT) with Hubbard corrections in this 54-minute lecture from the Advanced Quantum ESPRESSO school. Delve into the basic concepts and applications of DFT+U and DFT+U+V, focusing on Hubbard and Koopmans functionals from linear response. Learn about cathode materials in Li batteries as a case study, and understand the contrast between band and localized pictures in the Hubbard model. Discover how the +U correction functions, its theoretical framework, and its impact on fractional occupations. Examine the linearization of energy in DFT+U, symmetry breaking, and localization effects. Gain valuable insights through take-home messages and explore potential postdoc opportunities in this field.

Intro
Density Functional Theory
Case study: cathode materials of Li batterie
Band vs localized pictures: the Hubbard mode
How does the +U correction work?
Theoretical framework
Fractional occupations
DFT+U and the linearization of energy
Symmetry breaking and localization
Take home messages
Postdoc positions