Entry requirements

• MT650E Materials Physics and Engineering, 15 credits
• FY610E Quantum mechanics, 5 credits

Main field

CTMAV Materials Science

Progression level in relation to degree requirements

The course is included in the main field of Materials Science and may be included in a Master’s degree in Materials Science (120 credits).

Course contents

The course focuses on quantum mechanical Density Functional Theory (DFT) and its predictive capability and limitations. Specifically:

• Hohenberg–Kohn theorems
• Kohn–Sham equations
• Exchange and correlation functionals
• Electronic structure of solids and surfaces
• Finite-temperature phenomena

Learning outcomes

Knowledge and understanding

In order to pass the course, the student must be able to:

1. Explain the fundamental concepts, theorems and equations of Density Functional Theory.

2. Summarize commonly used exchange and correlation functionals in DFT calculations and their advantages and disadvantages.

3. Describe the structure of a typical DFT program.

Skills and abilities

In order to pass the course, the student must be able to:

4. Construct suitable models for DFT calculations.

5. Optimize structures and calculate material properties using DFT software.

Judgement and approach

In order to pass the course, the student must be able to:

6. Critically evaluate the suitability and accuracy of approximations used in DFT-based models.

7. Identify strengths and limitations of DFT modelling for specific problems.

8. Propose and justify appropriate approximations.

Learning activities

Lectures, computer labs and self-study.

Assessment

Requirements for a Pass (A-E)

• Computer labs (Pass/Fail), 2.5 credits (Learning outcomes 3–5)
• Written examination (A–F), 5 credits (Learning outcomes 1–2, 4, 6–8)

The final grade is based on the written examination.

Course literature and other study materials

• Scholl, David S. and Steckel, Janice A. (2023). Density Functional Theory: A Practical Introduction, Wiley, 2nd edition

Course evaluation

Malmö University provides students who participate in, or who have completed a course, with the opportunity to express their opinions and describe their experiences of the course by completing a course evaluation administered by the University. The University will compile and summarise the results of course evaluations. The University will also inform participants of the results and any decisions relating to measures taken in response to the course evaluations. The results will be made available to the students (HF 1:14).

Interim rules

If a course is no longer offered, or has undergone significant changes, the students must be offered two opportunities for re-examination based on the syllabus that applied at the time of registration, for a period of one year after the changes have been implemented. The syllabus is a translation of a Swedish source text.

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.