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:
2017-2018, 2018-2019, 2019-2020

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

The course aims at providing the student with a detailed understanding of modern quantum chemistry methods and the necessary skills to apply these methods in a meaningful way to chemical problems.

Additional information

28 lecture hours and 4 demo hours.

Description of prerequisites

KEMS412 Symmetry and Group Theory in Chemistry, or equivalent
KEMS401 Quantum Chemistry (can be completed simultaneously), or equivalent

Study materials

Handouts & textbook

Literature

  • Attila Szabo, Neil S. Ostlund, Modern Quantum Chemistry, 1989, Dover Books; ISBN: 0486691861

Completion methods

Method 1

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Unpublished assessment item