Entry requirements

• Degree in materials science, machine technology, physics, chemistry or the equivalent. All degrees must be equivalent to at least 180 higher education credits.
• At least 22,5 credits in Mathematics.
• The equivalent of English 6 in Swedish secondary school.
• MT640E Materials Engineering 7,5 credits.
• FY242E Quantum mechanics, 7.5 credits.

Progression level in relation to degree requirements

This course is classified under the main field of study of Materials Engineering and can be used to fulfill degree requirements for a Master’s degree (120 hp) in Materials Engineering .

Course contents

The course focuses on density-functional theory and its predictive capabilities and limitations. Specifically:

• Hohenberg-Kohn theorems
• Kohn-Sham equations
• Exchange-correlation functionals
• Electronic structure of solid-state matter and surfaces
• Transition state theory
• Finite temperature phenomena

Learning outcomes

Knowledge and understanding
After completing the course the student shall be able to:

• Recite and explain density functional theory’s basic concepts, theorems and equations.
• Summarise the quantum mechanical exchange-correlation functionals most often used in DFT calculations and their relative advantages and disadvantages
• Describe the structure of a typical DFT program

Skills and abilities
After completing the course the student shall be able to:

• build suitable models for use in DFT calculations
• optimise structures and calculate material properties with the help of professional DFT software

Judgement and approach
After completing the course the student shall be able to:

• Critically evaluate suitability and accuracy of the approximations used in DFT based material models
• Identify strengths and limitations of DFT modelling for specific material problems
• Suggest and justify suitable approximations for specific material problems

Learning activities

The course is comprised of lectures, computer laborations, and independent study.

Assessment

Requirements for pass (grade A-E):

Passed computer laborations (1.5 credits)
Passed written exam (4 credits)
Passed written assignment (2 credits)

The final grade is based on the exam.

Course literature

• Scholl, David S. and Steckel, Janice A. (2009). Density Functional Theory: A Practical Introduction, Wiley, 1st ed.

Course evaluation

The University provides students who are taking or have completed a course with the opportunity to share their experiences of and opinions about the course in the form of a course evaluation that is arranged by the University. The University compiles the course evaluations and notifies the results and any decisions regarding actions brought about by the course evaluations. The results shall be kept available for the students. (HF 1:14).

Interim rules

When a course is no longer given, or the contents have been radically changed, the student has the right to re-take the examination, which will be given twice during a one year period, according to the syllabus which was valid at the time of registration.

Additional information

If a student has a Learning support decision, the examiner has the right to provide the student with an adapted test, or to allow the student to take the exam in a different format.

The syllabus is a translation of a Swedish source text.