Hands-on Electronic Structure Calculations
5 credits
Syllabus, Master's level, 1FA583
A revised version of the syllabus is available.
- Code
- 1FA583
- Education cycle
- Second cycle
- Main field(s) of study and in-depth level
- Materials Science A1F, Physics A1F
- Grading system
- Fail (U), Pass (3), Pass with credit (4), Pass with distinction (5)
- Finalised by
- The Faculty Board of Science and Technology, 21 March 2013
- Responsible department
- Department of Physics and Astronomy
Entry requirements
120 credits with Density Functional Theory (DFT) I.
Learning outcomes
After completing 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)