3 ECTS credits
78 h study time

Offer 1 with catalog number 4023199FNR for all students in the 1st semester at a (F) Master - specialised level.

Semester
1st semester
Enrollment based on exam contract
Impossible
Grading method
Grading (scale from 0 to 20)
Can retake in second session
Yes
Enrollment Requirements
Registration for “Density Functional Theory" is allowed for students MA Chemistry and with the prerequisite “Inleiding tot de kwantumchemie" and "Fysicochemie: kwantumchemie"Density Functional Theory
Taught in
English
Faculty
Faculty of Sciences and Bioengineering Sciences
Department
Faculty of Sciences and Bioengineering Sciences
Educational team
Paul Geerlings
Frank De Proft (course titular)
Activities and contact hours

26 contact hours Lecture
Course Content

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. 

Time-dependent DFT. 

Additional info

Course material: 

  • “A Chemist's Guide to Density Functional Theory”, W. Koch and M. C. Holthausen, Second Edition, Wiley - VCH, Weinheim, 2000. 

  • Handouts of the slides of the lectures. 

Learning Outcomes

general competencies

This course aims to give a solid introduction to Density Functional Theory starting with an introduction showing the need for and possible advantages of a Density Functional Theory. The basic concepts are introduced through the Hohenberg Kohn theorems. Their implementation through the Kohn Sham equations is explained turning DFT in a computational workhorse. In the final part it is shown how DFT based concepts can be used to discuss chemical reactivity.  

 

Competences 

  • Physical insight into the basics of DFT. 

  • Capability to judge the adequateness of the use of DFT in practical calculations, and to use DFT based concepts to interpret experimental/ theoretical reactivity data. 

Grading

The final grade is composed based on the following categories:
Other Exam determines 100% of the final mark.

Within the Other Exam category, the following assignments need to be completed:

  • written + oral with a relative weight of 100 which comprises 100% of the final mark.

Additional info regarding evaluation

The exam comprises a review type question (closed book): written preparation and discussion afterwards with the lecturers. This assessment mode guarantees testing of knowledge, insight and ability to use recent, primary lecture. 

Allowed unsatisfactory mark
The supplementary Teaching and Examination Regulations of your faculty stipulate whether an allowed unsatisfactory mark for this programme unit is permitted.

Academic context

This offer is part of the following study plans:
Master of Chemistry: Analytical and Environmental Chemistry
Master of Chemistry: Chemical Theory, (Bio)Molecular Design and Synthesis