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Biplab Sanyal - School lectures: DFT: basics, applications, successes and failures

Wanneer:wo 12-07-2017 11:00 - 12:30


1. Importance of ab initio theory in the understanding of materials properties

2. Basics of DFT (Hohenberg-Kohn theorems, formulation of Kohn-Sham equations)

3. Approximations of exchange-correlation functionals (LDA, GGA)

4. Limitations of DFT and its standard approximations

5. Strong electron correlation: Self-interaction correction, DFT+U, Dynamical Mean Field Theory

6. Band-gap problem: hybrid DFT, GW approximations

7. van der Waals interactions

8. Applications of DFT