KE533: Computational Quantum Chemistry (5 ECTS)

STADS: 10010801

Level
Bachelor course

Teaching period
The course is offered in the autumn semester.

Teacher responsible
Email: jmo@sdu.dk

Additional teachers
kongsted@sdu.dk

Timetable
Show entire timetable
Show personal time table for this course.

Comment:
Samlæses med KE820

Prerequisites:
None.

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

Subject overview
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 .

Website
This course uses e-learn (blackboard).

Prerequisites for participating in the exam
None

Assessment and marking:

1. 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. 7-point grading scale, internal examiner. (5 ECTS).  (10010802).

Expected working hours
The teaching method is based on three phase model.
Intro phase: 20 hours
Skills training phase: 24 hours, hereof:
 - Tutorials: 12 hours
 - Laboratory exercises: 12 hours

Educational activities Study phase: 80 hours

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

Educational form

Language
This course is taught in English, if international students participate. Otherwise the course is taught in Danish.

Course enrollment
See deadline of enrolment.

Tuition fees for single courses
See fees for single courses.