KE533: Computational Quantum Chemistry (5 ECTS)

STADS: 10010801

Level
Bachelor course

Teaching period
The course is offered in the autumn semester.

Teacher responsible
Email: hjj@sdu.dk

Additional teachers
kongsted@sdu.dk

Timetable
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Comment:
Samlæses med kandidatkurset KE820, Beregningskvantekemi

Prerequisites:
None

Academic preconditions:
Ongoing Bachelor's studies in Chemistry, Physics, or Nanobioscience.
Introductory quantum chemistry or introductory quantum physics is assumed known.

Course introduction
Insight in contemporary quantum chemistry computational methods and the theory behind these, with special focus on the electron correlation problem as well as theories and practical methods for computation of geometrical, optical, and electrical molecular properties.

Expected learning outcome
After successfully completing this course the student should be able 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
• 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
Contemporary ab initio electronic structure theory methods, including Hartree-Fock, configuration interaction, multiconfiguration self-consistent field, coupled cluster, and Kohn-Sham density functional theory. Time-independent perturbation theory.

Literature

Oplyses senere.

Website
This course uses e-learn (blackboard).

Prerequisites for participating in the exam
None

Assessment and marking:
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.

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: 75 hours

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.