Learning outcomes

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

• identify and explain the most important similarities and differences between different electronic, and atomistic simulation methods,
• construct workflows for multiscale simulations in which electronic and atomistic simulations methods are coupled and linked,
• 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 modeling methods (Hartree-Fock, density functional theory, semi-empirical methods, force-fields, and machine learning potentials). Structural and electronic characterization. Multi-scale modeling (electrons → atoms → continuum) for materials.

Instruction

Lectures, exercises, home assignments, and computational laboratory work.

Assessment

Written examination at the end of the course (3 credits), a passed home literature assignment through the oral presentation (1 credit), and passed laboratory course through the written report (1 credit). 

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.