4023151 – The ABC of DFT

The ABC of DFT Summer Term 2024 Dr. Marjan Krstić, Dr. Christof Holzer, and Prof. Wolfgang Wenzel Karlsruhe Institute of Technology Dear Students, This semester we will hold the course “The ABC of DFT” in person in the building 30.22 Physik-Hörsaal Nr. 3 (Kl. HS A). We suggest following: • Please take your notes, annotate the slides, and be regular in the class, both for lectures and exercises. • Ask questions if you have any. Do not hesitate to do so during the lecture. • The slides used for the lecture will be made available after the lecture on ILIAS portal. • The lecture will be complemented by exercises given in preson. • If you have questions or doubts, please contact us. Our best wishes, Dr. Marjan Krstić Dr. Christof Holzer Prof. Wolfgang Wenzel Lecturer: Dr. Marjan Krstić Email: marjan.krstic@kit.edu Office: 30.23/10.02 Prof. Wolfgang Wenzel Email: wolfgang.wenzel@kit.edu Office: KIT Campus Nord, Institute of Nanotechnology (INT), building 640, 0-222 Lecturer exercises: Dr. Christof Holzer Email: christof.holzer@kit.edu Office: 30.23/10.02 Prof. Wolfgang Wenzel Email: wolfgang.wenzel@kit.edu Office: KIT Campus Nord, Institute of Nanotechnology (INT), building 640, 0-222 Details on the lecture: Thursday, 11.30 am–13.00 am, weekly, in bulding 30.22, Physik-Hörsaal Nr. 3 (Kl. HS A), starting from 18.04.2024 Details on the exercises: Monday, 17.30 pm–19.00 pm, every second week, in building 30.23, seminar room 10.01, starting with 29th of April. Course information: The lectures slides will be made available via the ILIAS webpage of the course at https://ilias.studium.kit.edu. This semester has 13 dates (each Thursday at 11:30 am) and we will cover the following subjects: 1. Introduction and Overview: What to expect from this course and why DFT is so popular 2. Hartree-Fock & Kohn-Sham theory I: Approximating the many-electron problem 3. Hartree-Fock & Kohn-Sham theory II: Solids, molecules & unified electron gas 4. Localized and periodic basis sets 5. Jacobs Ladder: Approximations to the exact density functional 6. Molecular quantum mechanics: The ground state in DFT 7. Molecular quantum mechanics: Excited states in DFT 8. Molecular quantum mechanics: Accessing properties with DFT 9. External perturbations: Electric fields, magnetic fields and solvents 10. Modern developments in DFT: Resolution-of-the-identity approximation and density fitting 11. Modern developments in DFT: Approximations to quantum mechanical exchange 12. Modern developments in DFT: Advanced methods to approximate the exact density functional 13. Overview over recent scientific research involving DFT