Entry requirements

120 credits including 75 credits in physics or 75 credits in chemistry. Proficiency in English equivalent to the Swedish upper secondary course English 6.

Learning outcomes

On completion of the course the student shall be able to:

• use physical models in theoretical chemistry and computational chemistry relevant for materials science applications. 
• perform different types of computer calculations relevant to material science problems and critically analyze calculated properties. 
• compare and account for theory and models related to quantum mechanical and statistical-mechanical calculation models used in molecule and material modeling. 
• propose and justify the choice of an appropriate calculation method for studying structure, binding and dynamics in different areas of materials science.

Content

Chemical bond. Intra- and intermolecular interaction. Trends in periodic table. Analysis of electron structure and electron density. Molecular orbital and valence binding theory. Quantum mechanical calculation methods (DFT, force field methods and basic Hückel theory). Basic statistical mechanics and Monte Carlo methods. Molecular dynamics simulations. Modeling of molecular structure.

Instruction

Lectures, seminars and computer labs.

Assessment

Written exams correspond to 3 credits. The laboratory work together with the other compulsory parts correspond to 2 credits. For a passed final grade, it is required that all components are assessed as approved. The final grade is obtained as a weighting of the result of the written test and the laboratory work. 

If there are special reasons for doing so, an examiner may make an exception from the method of assessment indicated and allow a student to be assessed by another method. An example of special reasons might be a certificate regarding special pedagogical support from the disability coordinator of the university.