Single-Course English 10 ECTS

Electronic Structure Methods in Material Physics, Chemistry and Biology

Overall Course Objectives

To give the student insight into modern electronic structure methods with special emphasis on the description of molecules and solids at the atomic level.

Learning Objectives

  • Explain the basis of density functional theory, Hohenberg-Kohn theorems and Kohn-Sham equations.
  • Identify the assumptions and parameters necessary for different implementations of DFT
  • Explaining the definition of the exchange-correlation energy, and know the different levels of appromixations to the xc-functional
  • Read and explain current literature and give a talk on a selected paper
  • Identify problems in physics, chemistry and biology where DFT can be applied.
  • Perform electronic calculations with the ASE and GPAW codes on atomic systems
  • Define your own research project and perform relevant computer simulations
  • Write a report on the basis of the results obtained in the project.

Course Content

The course will provide an overview of different methods to solve the quantum mechanical electronic structure problem. The following topics will be discussed: Interatomic interactions, the quantum mechanical many-body problem, density functional theory, approximative total energy methods, applications in surface and materials physics.

Recommended prerequisites

10112/10303, or equivalent courses. Especially concepts from solid state physics like Bloch’s theorem and the reciprocal lattice. The programming language Python is used in the course.

Teaching Method

Lectures, theory and computer exercises, journal club, project.

See course in the course database.





13 weeks




DTU Lyngby Campus

Course code 10302
Course type Candidate
Semester start Week 5
Semester end Week 19
Days Wed 8-17

15.000,00 DKK