Syllabus for Density Functional Theory

Täthetsfunktionalteori

Syllabus

  • 5 credits
  • Course code: 1FA659
  • Education cycle: Second cycle
  • Main field(s) of study and in-depth level: Materials Science A1F, Physics A1F

    Explanation of codes

    The code indicates the education cycle and in-depth level of the course in relation to other courses within the same main field of study according to the requirements for general degrees:

    First cycle

    • G1N: has only upper-secondary level entry requirements
    • G1F: has less than 60 credits in first-cycle course/s as entry requirements
    • G1E: contains specially designed degree project for Higher Education Diploma
    • G2F: has at least 60 credits in first-cycle course/s as entry requirements
    • G2E: has at least 60 credits in first-cycle course/s as entry requirements, contains degree project for Bachelor of Arts/Bachelor of Science
    • GXX: in-depth level of the course cannot be classified

    Second cycle

    • A1N: has only first-cycle course/s as entry requirements
    • A1F: has second-cycle course/s as entry requirements
    • A1E: contains degree project for Master of Arts/Master of Science (60 credits)
    • A2E: contains degree project for Master of Arts/Master of Science (120 credits)
    • AXX: in-depth level of the course cannot be classified

  • Grading system: Fail (U), Pass (3), Pass with credit (4), Pass with distinction (5)
  • Established: 2021-03-04
  • Established by: The Faculty Board of Science and Technology
  • Revised: 2022-10-07
  • Revised by: The Faculty Board of Science and Technology
  • Applies from: Autumn 2023
  • Entry requirements:

    120 credits in science/technology. Participation in Introduction to Materials Science and Chemical Binding in Molecules and Materials. Proficiency in English equivalent to the Swedish upper secondary course English 6.

  • Responsible department: Department of Physics and Astronomy

Learning outcomes

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

  • account for the fundamental background of Density Functional Theory (DFT)
  • use the Hohenberg-Kohn theorems in different applications
  • use the Kohn-Sham equation to calculate the properties of realistic materals
  • use Local Density Approximation (LDA) and Generalized Gradient Approximation (GGA) as electron exchange and correlation and analyse the consequences
  • identify where DFT generally performs well and where the theory fails in predicting properties of bulk materials or molecules such as underestimation of band gaps in semiconductors

Content

Hohenberg-Kohn's theorem, Kohn-Sham equations, exchange and correlation functionals, adiabatic connection, "exchange correlation hole", exchange interaction, self-interaction, Janak's theorem, "transition state theory", methods for treating strongly correlated systems (Hubbard correction (DFT + U) , dynamic mean field theory (DMFT)), bandgap in semiconductors (hybrid functionals, GW), time-dependent density functional theory, density functional theory applications.

Instruction

Lectures. Supervision of project work.

Assessment

Project with written report and oral presentation.

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

Reading list

Reading list

Applies from: Autumn 2023

Some titles may be available electronically through the University library.

  • Koch, Wolfram; Holthausen, Max C. A chemist's guide to density functional theory

    2. ed.: Weinheim: Wiley-VCH, cop. 2001

    Find in the library

  • Sholl, David S.; Steckel, Janice A. Density functional theory : a practical introduction

    Hoboken, N.J.: Wiley, c2009

    Find in the library