Entry requirements

120 credits with Density Functional Theory (DFT) I.

Learning outcomes

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

• use and validate several density functional codes (VASP, Quantum Espresso, ELK, RSPT, Gaussian) in national supercomputing facilities
• choose the appropriate approximations for a given problem
• use computational techniques to calculate the material properties in different dimensions (D) (0D molecules, 1D wires, 2D surfaces, 3D solids) and analyse the results
• calculate the elastic and magnetic properties (spin-spirals, non-collinear magnetism, magnetic anisotropies)
• calculate the vibrational and optical spectra with time-dependent density functional theory

Content

Hellmann-Feynman force, band structures, elastic constants, collinear and non-collinear magnetism, infrared and Raman spectroscopies, time-dependent density functional theory, optical spectroscopy, magnetic anisotropy, LDA+ Hubbard U, strongly correlated electron system

Instruction

Practical exercises and lectures

Assessment

Project work (4 credits) and oral presentation (1 credit).

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.