Syllabus, valid from 2023-08-28
Syllabus, valid from 2023-08-28
Title
Density Functional Theory
Swedish title
Täthetsfunktionalteori
Course code
MT645E
Credits
7.5 credits
Grading scale
UA / Excellent (A), Very Good (B), Good (C), Satisfactory (D), Pass (E) or Fail (U)
Language of instruction
English
Decision-making body
Faculty of Technology and Society
Establishment date
2022-03-08
Syllabus approval date
2021-08-20
Syllabus valid from
2023-08-28
Level
Advanced level
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 Kvantmekanik (Quantum mechanics), 7.5 hp.
Main field
Materials Science
Progression level
A1E
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 objectives
The objective of the course is for the student to develop an understanding of theories and modelling techniques used to simulate properties of materials and underlying phenomena with the help of quantum mechanics principles.
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), and 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
The syllabus is a translation of a Swedish source text.