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.