Learning outcomes

On completion of the course, the student should be able to:

▪       Identify and explain the most important similarities and differences between electronic structure simulation methods.

▪       Identify and explain the most important similarities and differences between atomistic simulation methods.

▪       Describe how electronic and atomistic models can be linked and coupled in a multi-scale modelling workflow.

▪       Discuss and assess the applicability of different simulation methods to solve materials related problems for ordered and disordered bulk materials, with and without defects. 

▪       Describe and apply methods to calculate electronic and mechanical properties of materials.

Content

Electronic and atomistic modelling methods (Hartree-Fock, Density functional theory, Semi-empirical methods, embedded atom model, force-fields and machine learning potentials). Structural and electronic characterization. Multi-scale modeling (electronic → atoms → continuum) for materials.

Instruction

Lectures, home assignment, and computational laboratory work.

Assessment

Written examination at the end of the course (3 credits), a home literature assignment (1 credit), and passed laboratory course (1 credit). The final grade corresponds to a weighting of the result of the written test and the other compulsory elements. 

If there are special reasons for doing so, an examiner may make an exception from the method of the 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.