KE820: Computational Quantum Chemistry

The Study Board for 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: 29-04-2025


Duration: 1 semester

Version: Approved - active

Comment

The course is co-read with KE533: Computational Quantum Chemistry (5 ECTS)
If there are fewer than 12 students enrolled, the course may. be held with another teaching form.

Entry requirements

KE820 cannot be chosen by students who have passed KE533.

Academic preconditions

The course builds on the knowledge acquired in KE522, FY544+FY547 or equivalent.

Students taking the course are expected to:

  • Have good knowledge of basic quantum chemistry or quantum physics, which could have been obtained in KE522 or FY544+FY547.

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.

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, 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
  • perform computer calculations of molecular geometrical, optical, and electric properties
  • perform computer calculations of magnetic properties relevant for NMR: chemical shielding and indirect spin-spin coupling constants

Content

The following main topics are contained in the course:
  • Modern ab initio electronic structure theory methods, including
    • Hartree-Fock (HF)
    • configuration interaction (CI)
    • second-order Møller-Plesset perturbation theory (MP2)
    • coupled cluster (CC)
    • Kohn-sham density functional theory (DFT)
  • Time independent perturbation theory;  MP2 and molecular properties

Literature

Peter Atkins & Ronald Friedman: Molecular Quantum Mechanics 5/ed.
See itslearning 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 - Name

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.

Indicative number of lessons

44 hours per semester

Teaching Method

Planned lessons: 
Total number of planned lessons: 44
Hereof: 
Common lessons in classroom/auditorium 32 
Common lessons in laboratory 12

The teaching is a mix of lectures on the subject's theory and problem-solving, where the theory is applied. Additionally, the course includes computer exercises in which the theory is translated into practical calculations of energies and properties of molecular systems.

Other planned teaching activities: 

Self-study of the textbook (preparation for scheduled lessons and problem solving)

Teacher responsible

Name E-mail Department
Erik Donovan Hedegård erdh@sdu.dk Institut for Fysik, Kemi og Farmaci
Jacob Kongsted kongsted@sdu.dk Institut for Fysik, Kemi og Farmaci

Timetable

Administrative Unit

Fysik, kemi og Farmaci

Team at Registration

NAT

Offered in

Odense

Recommended course of study

Profile Education Semester Offer period

Transition rules

Transitional arrangements describe how a course replaces another course when changes are made to the course of study. 
If a transitional arrangement has been made for a course, it will be stated in the list. 
See transitional arrangements for all courses at the Faculty of Science.