KE533: Computational Quantum Chemistry
Comment
Entry requirements
Academic preconditions
Students taking the course are expected to:
- Have good knowledge of basic quantum chemistry or quantum physics, which could have been obtained in KE522 or FY544+FY547.
Course introduction
The course builds on the knowledge acquired in one of the courses KE522, FY544+FY547 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 degree qualifications profile this course provides a) knowledge about fundamental theoretical concepts and computational methods in quantum chemistry used in frontier international research, b) knowledge about research topics in computational quantum chemistry conducted by researchers at the Department of Physics, Chemistry and Pharmacy, and c) expert knowledge in applying quantum chemical calculations to simulations of molecular properties and UV/vis spectroscopy.
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
Content
- 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
Literature
Peter Atkins & Ronald Friedman: Molecular Quantum Mechanics 5/ed
See Itslearning for syllabus lists and additional literature references.
Examination regulations
Exam element a)
Timing
Tests
Oral exam
EKA
Assessment
Grading
Identification
Language
Examination aids
ECTS value
Additional information
Indicative number of lessons
Teaching Method
- 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