KEMS4170 Fundamentals of electronic structure theory (5 cr)
Description
Content
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.
In addition practical skills in performing calculations will be trained in two tutorial sessions.
Completion methods
The students will carry out a one-to-two week Computational Chemistry project in which he or she will apply quantum chemistry methods to reproduce results from older literature and validate those findings with more advanced calculations that possible on today's computer hardware.
The student will write a report about this project, in which also the methods are discussed and motivated.
Assessment details
To pass the course, the students needs to demonstrate in the report and discussion that he or she understands the basic concepts and can motivate the choice of the method used in the project.
Pass: Understanding of the basic concepts, demonstrated skill to choose a method and perform the computation.
Fail: No understanding
Learning outcomes
Additional information
28 lecture hours and 4 demo hours.
Description of prerequisites
KEMS401 Quantum Chemistry (can be completed simultaneously), or equivalent
Study materials
Literature
- Attila Szabo, Neil S. Ostlund, Modern Quantum Chemistry, 1989, Dover Books; ISBN: 0486691861