KEMS4170 Fundamentals of Electronic Structure Theory (5 cr)
Study level:
Advanced studies
Grading scale:
Pass - fail
Language:
English
Responsible organisation:
Department of Chemistry
Curriculum periods:
2020-2021, 2021-2022, 2022-2023
Description
- Mathematical foundations of quantum chemical methods
- Hartree Fock Theory
- Perturbation Theory
- Configuration Interaction
- Density functional theory
- semi empirical methods (MNDO, AM1, PM3)
- Quantum Monte Carlo.
Learning outcomes
After completing the course, the student
- understands the theoretical foundations of modern quantum chemistry methods and their approximations and their limitations.
- is able to read computational chemistry papers and understand from these articles how the quantum chemical calculations have been performed.
- is able to model the properties of molecules by various quantum chemical methods.
After completing the course, the student
- can perform quantum chemistry calculations on modern computer hardware.
- can reproduce results published in the quantum chemistry literature.
- can discuss research in quantum chemistry.
- can carry out computational projects independently within a fixed period.
Additional information
The course can be taken in 2020-2021 and 2022-2023.
Description of prerequisites
KEMS412 Symmetry and Group Theory in Chemistry, or equivalent, and KEMS4010 Quantum mechanics for Chemists (or KEMS401 Quantum Chemistry), or equivalent
Compulsory prerequisites
Study materials
- Attila Szabo, Neil S. Ostlund, Modern Quantum Chemistry, 1989, Dover Books (ISBN: 0486691861)
Completion methods
Method 1
Evaluation criteria:
To pass the course, course participants will carry out a small quantum chemistry project, write a research report and present the results.
Time of teaching:
Period 4
Select all marked parts
Parts of the completion methods
x
Participation in teaching (5 cr)
Type:
Participation in teaching
Grading scale:
Pass - fail
Language:
English
Study methods:
Project, report and presentation