6 EC
Semester 2, period 4
5254DFTF6Y
Electron density, Hole functions, Electron density as basic variable instead of the wavefunction, Hohenberg-Kohn theorems, Kohn-Sham approach, Approximate exchange-correlation functionals, Basic machinery of DFT computer programs. Kohn-Sham molecular orbital (MO) model of the electronic structure and chemical bond.
W. Koch en M. C. Holthausen, 'A Chemist's Guide to Density Functional Theory', Sec. Ed., Wiley-VCH Verlag, Weinheim, 2000, Part A.
K.B. Lipkowitz, D.B. Boyd, Eds.; Wiley-VCH, New York, Vol. 15, pp. 1 - 33.
The student is able to understand basic concepts and formulas of Kohn-Sham Molecular Orbital Theory
The student is able to apply basic concepts and formulas of Kohn-Sham Molecular Orbital Theory to analyse and interpret various types of chemical bonding mechanisms
The student is able to quantitatively support bonding models through energy-decomposition analyses
The student is able to quantitatively support bonding models through charge-density analyses.
Classes serve to explain the approach, to discuss the course material, and to ask and discuss questions that have been prepared by all participants for homework.
Activity | Number of hours |
Hoorcollege | 14 |
Zelfstudie | 154 |
The programme does not have requirements concerning attendance (OER-B).
| Item and weight | Details | Remarks |
|
Final grade | ||
|
100% Tentamen | Oral | |
|
1% Tentamen |
oral examination
The 'Regulations governing fraud and plagiarism for UvA students' applies to this course. This will be monitored carefully. Upon suspicion of fraud or plagiarism the Examinations Board of the programme will be informed. For the 'Regulations governing fraud and plagiarism for UvA students' see: www.student.uva.nl
| Weeknummer | Onderwerpen | Studiestof |
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Period: see schedule (rooster).