KE820: Computational Quantum Chemistry
Study Board of Science
Teaching language: Danish, but English if international students are enrolled
EKA: N540016102
Assessment: Second examiner: Internal
Grading: 7-point grading scale
Offered in: Odense
Offered in: Autumn
Level: Master's level course approved as PhD course
STADS ID (UVA): N540016101
ECTS value: 5
Date of Approval: 25-04-2019
Duration: 1 semester
Version: Archive
Comment
10006001 (former UVA) is identical with this course description.
The course is co-read with KE533: Computational Quantum Chemistry (5 ECTS)
The course is co-read with KE533: Computational Quantum Chemistry (5 ECTS)
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 one of the courses KE522, KE818, FY507 or FY521+FY522.
Course introduction
The aim of the course is to enable the student to be able to perform and understand state-of-the-art electronic structure calculations, which is important in regard to theoretical support for one- and two-photon absorption, other linear and nonlinear optical effects, NMR and other magnetic effects, electric polarisabilities and hyperpolarisabilities.
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
The learning objectives of the course are that the student demonstrates the ability to:
- 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
The following main topics are contained in the course:
- 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 Blackboard for syllabus lists and additional literature references.
Examination regulations
Exam element a)
Timing
Autumn
Tests
Oral exam
EKA
N540016102
Assessment
Second examiner: Internal
Grading
7-point grading scale
Identification
Student Identification Card
Language
Normally, the same as teaching language
Examination aids
To be announced during the course
ECTS value
5
Additional information
Oral exam, partly in the project report, partly in a question from a set of questions published on the course's e-learn page. No preparation time.
The examination form for re-examination may be different from the exam form at the regular exam.
The examination form for re-examination may be different from the exam form at the regular exam.
Indicative number of lessons
Teaching Method
Activities during the study phase:
- 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