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
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
Practical exercises and lectures
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.