4 ECTS credits
120 u studietijd
Aanbieding 1 met studiegidsnummer 4013118FNR voor alle studenten in het 1e semester met een gespecialiseerd master niveau.
• Koch and Holthausen. A Chemist's Guide to Density Functional Theory, Wiley – VCH, Weinheim, 2000.
• Some review papers will be distributed during the course.
Learning aims
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.
Toward the end of the course and as an assignment the student is given a DFT paper of the primary literature for a critaical analysis to be presented in front of the other students.
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.
Communicating a critical analysis towards peers.
De beoordeling bestaat uit volgende opdrachtcategorieën:
Examen Andere bepaalt 100% van het eindcijfer
Binnen de categorie Examen Andere dient men volgende opdrachten af te werken:
The exam comprises two parts :
1. A critical analysis of a DFT-paper from the literature (oral presentation in front of all students)(33%)
2. A review type question (closed book) : written preparation and discussion afterwards with the lecturers (67%)
The combination of these two assessment modes guarantees testing of knowledge, insight ,ability to use recent, primary literature and communication skills.
For the students taking the WE-DSCH-12705 version the DFT paper is replaced by part of a textbook chapter.
Deze aanbieding maakt deel uit van de volgende studieplannen:
Master in de bio-ingenieurswetenschappen: cel- en genbiotechnologie: medische biotechnologie
Master in de bio-ingenieurswetenschappen: cel- en genbiotechnologie: moleculaire biotechnologie
Master in de bio-ingenieurswetenschappen: cel- en genbiotechnologie: agrobiotechnologie
Master in de bio-ingenieurswetenschappen: chemie en bioprocestechnologie: voedingsbiotechnologie
Master in de bio-ingenieurswetenschappen: chemie en bioprocestechnologie: chemische biotechnologie
Master in de bio-ingenieurswetenschappen: chemie en bioprocestechnologie: biochemische biotechnologie