KE820: Computational Quantum Chemistry (5 ECTS)

STADS: 10006001

Level
Master's level course

Teaching period
The course is offered in the autumn semester.
2nd quarter.

Teacher responsible
Email: hjj@ifk.sdu.dk

Additional teachers
kongsted@ifk.sdu.dk

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

Comment:
Kører ikke E11 pga for få tilmeldte

Samlæses med KE821, 2. kvartal

Prerequisites:
None

Academic preconditions:
Bachelor's degree in Chemistry, Physics, Pharmaceutical Sciences, Pharmaceutical Chemistry or Nanobioscience.
Introductory quantum chemistry or introductory quantum physics is assumed known. Course KE809 Advanced Theoretical Chemistry (or KK/KKP62) must not be passed.

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.

Re-examination after 4th quarter.
The mode of exam at the re-examination may differ from the mode of exam at the ordinary exam.

Expected working hours
The teaching method is based on three phase model.

Forelæsninger, antal timer 20
Eksaminatorietimer/opgaveregning, antal timer 12
Laboratorieøvelser/computerøvelser, antal timer 12

Første kvartal: 5 uger med 2 x 2 timers teori, 6 uger med 2 timers eksaminatorier og 4 uger med 3 timers computerøvelser. Disse undervisningstimer samlæses med KE821. Den sidste uge: et obligatorisk beregningsprojekt.
Educational activities

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

Remarks
The course is compulsory in the following curricula: -
The course is optional in the following curricula: all Master degrees in Chemistry, Nanobioscience, Pharmaceutical Sciences and Physics.

The first quarter of this course is identical to KE821 Computational Quantum Chemistry and Spectroscopy, except for the mandatory computational project in the last week.

Course enrollment
See deadline of enrolment.

Tuition fees for single courses
See fees for single courses.