An Introduction to Density Functional Theory with Hubbard U Correction.pptx
- 1. Basics of DFT+U An Overview of Density Functional Theory with Hubbard U Correction
- 2. Introduction to DFT • • Density Functional Theory (DFT) is widely used for quantum mechanical modeling. • • It calculates the electronic structure of atoms, molecules, and solids. • • Based on the Hohenberg-Kohn theorems and Kohn-Sham equations.
- 3. Limitations of Standard DFT • • Struggles with strongly correlated systems. • • Incorrectly predicts electron localization. • • Underestimates band gaps in semiconductors and insulators.
- 4. DFT+U Method • • Introduces a Hubbard U term to improve electron localization. • • Corrects self-interaction errors in standard DFT. • • Applied to transition metals, rare earth elements, and strongly correlated materials.
- 5. Applications of DFT+U • • Used in solid-state physics and materials science. • • Helps study metal oxides, magnetic materials, and catalysts. • • Improves accuracy in predicting electronic structures.
- 6. Advantages & Challenges • Advantages: • • More accurate treatment of localized electrons. • • Better band gap predictions. • Challenges: • • Choosing the right U value is system- dependent. • • Computational cost increases compared to