KE821: Computational Quantum Chemistry and Spctroscopy (10 ECTS)

STADS: 10006101

Level
Master's level course

Teaching period
The course begins in the autumn semester and continues in the spring semester.
2nd and 3rd quarter.

Teacher responsible
Email: hjj@sdu.dk

Additional teachers
kongsted@sdu.dk

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

Comment:
Aflyst E12

Samlæses med KE820 i 2. kvartal.

Prerequisites:
None

Academic preconditions:
Bachelor´s degree in Chemistry, Physics, Pharmaceutical Chemistry, Pharmaceutical Sciences 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, electrical, and magnetic molecular properties, including UV and NMR spectra. Introduction to molecular interactions and dynamics.

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 time-dependent perturbation theory for a slowly switched constant perturbation and for periodic perturbations and explain the implications for time-independent perturbation theories and for interaction betweeen light and matter
• 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
• use perturbation theory to describe and interpret interactions between molecules and electric fields, magnetic fields, and photons
• explain roles of spin-orbit coupling and other relativistic effects on electronic spectra
• explain models of solvent effects used in computer exercises of the course
• perform computer calculations of geometrical, optical, and electric properties, including simulations of UV and IR spectra
• perform computer calculations of magnetic properties, NMR spectra, non-linear optical properties, solvent effects, relativistic effects
• 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 and time-dependent perturbation theory. Interaction between light and molecules. Linear and non-linear spectroscopy. Electrical and magnetic properties. Relativistic effects. Molecular interactions and molecular dynamics.

Literature

Oplyses senere

Website
This course uses e-learn (blackboard).

Prerequisites for participating in the exam
None

Assessment and marking:
a) Mandatory computational assignment after 2nd quarter, internal examination pass/fail by the teacher.
b) Oral exam after 3rd quarter, partly in the project report, partly in a question from a set of questions published on the course e-learn page. No preparation time. 7-point grading scale, external 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+20
Eksaminatorietimer, antal timer 12+10
Laboratoriøvelser/computerøvelser, antal timer 12+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 KE820.
Den sidste uge: en obligatorisk beregningsopgave.
Andet kvartal: Kurset vil blive gennemført som en studiekreds, hvor de studerende og læreren på skift præsenterer dagens materiale. 5 uger med 3 x 2 timers teori og teoretiske opgaver og 4 uger med 3 timers computerøvelser.
De sidste to uger: Obligatorisk projekt, som vil blive evalueret ved den mundtlige eksamen.
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 KE820 Computational Quantum Chemistry, except for the mandatory computational assignment in the last week.

Course enrollment
See deadline of enrolment.

Tuition fees for single courses
See fees for single courses.