KE820: Computational Quantum Chemistry
The course is co-read with KE533: Computational Quantum Chemistry (5 ECTS)
Students taking the course are expected to:
- Have good knowledge of basic quantum chemistry or quantum physics, which could have been obtained in one of the courses KE522, KE818, FY507 or FY521+FY522.
The course builds on the knowledge acquired in one of the courses KE522, KE818, FY507 or FY521+FY522 or equivalent, and it gives an academic basis for applying computational quantum chemistry or computational atomic and molecular physics in ISAs and degree projects later in the degree programme.
In relation to the competence profile of the degree it is the explicit focus of the course to:
- Give the competence to select appropriate wave function models and basis sets for calculations of molecular properties, in particular UVvis spectra, NMR spectra, and electric polarisabilities.
- Give skills to write the input for such a calculation , run the calculation on a unix computer, and to find the desired information in the output.
- Give knowledge and understanding of the theoretical foundation of computational quantum chemistry and molecular physics.
Expected learning outcome
- describe and use the quantum mechanical principles and associated mathematical methods
- develop time-independent perturbation theory for one or more simultaneous perturbations
- describe and use the Born-Oppenheimer approximation
- describe and use the Hartree-Fock model and models for electron correlation, including configuration interaction, multiconfiguration self-consistent field, coupled cluster, and Kohn-Sham density functional theory
- describe the variation principle and its implications for approximative quantum chemical models in different one-electron and N-electron basis sets
- analyze when an approximative model fails and a better model is necessary
- perform computer calculations of geometrical, optical, and electric properties, including simulations of UV and IR spectra
- perform computer calculations of NMR properties: chemical shielding and indirect spin-spin coupling constants
- explain relations between on the one hand the choice of basis set and electronic structure model and on the other hand the expected quality of such calculations and the required computer time
- Modern ab initio electronic structure theory methods, including
- Hartree-Fock (HF)
- configuration interaction (CI)
- multiconfiguration self-consistent field (MCSCF)
- second-order Møller-Plesset perturbation theory (MP2)
- coupled cluster (CC)
- Kohn-sham density functional theory (DFT)
- Time independent perturbation theory; MP2 and molecular properties
- Time dependent perturbation theory; absorption and emission of photons
Peter Atkins & Ronald Friedman: Molecular Quantum Mechanics 5/ed
See Blackboard for syllabus lists and additional literature references.
Exam element a)
The examination form for re-examination may be different from the exam form at the regular exam.
Indicative number of lessons
- 25 hours reading of text book and lecture notes
- 18 hours preparation for tutorials
- 12 hours preparation for computer exercises
- 25 hours for exam preparation
|08 - 09|
|09 - 10|
|10 - 11|
|11 - 12|
|12 - 13|
|13 - 14|
|14 - 15|
|15 - 16|