This information sheet indicates how the course will be organized at pandemic code level yellow and green.
If the colour codes change during the academic year to orange or red, modifications are possible, for example to the teaching and evaluation methods.

DFT and chemical reactivity

Course Code :9001VUBDFT
Study domain:Chemistry
Location:Not at UA, but at Vrije Universiteit Brussel
Academic year:2020-2021
Semester:1st semester
Contact hours:25
Study load (hours):84
Contract restrictions: No contract restriction
Language of instruction:English
Exam period:exam in the 1st semester
Lecturer(s)F. De Proft
Paul Geerlings

3. Course contents *

Part I : Basics of DFT
1. Introduction : the electron density and the need for a Density Functional Theory.
2. The basic theorems : the Hohenberg Kohn Theorem and the variational equation.
3. The implementation : Kohn Sham theory.
Part II : Computational DFT
1. The Kohn Sham equations.
2. Practical aspects : in search of the exchange correlation potential.
3. Some illustrative results.
Part III : Conceptual DFT
1. Redefining basic chemical concepts : electronegativity, hardness... the birth of Conceptual DFT.
2. The perturbative approach to Chemical Reactivity.
3. Concepts and principles.
4. Illustrative results and some recent developments.
Appendix : Calculus of variations.