Syllabus for Hands-on Electronic Structure Calculations

Elektronstrukturberäkningar i praktiken

Syllabus

  • 5 credits
  • Course code: 1FA583
  • Education cycle: Second cycle
  • Main field(s) of study and in-depth level: Physics A1F, Materials Science A1F
  • Grading system: Fail (U), Pass (3), Pass with credit (4), Pass with distinction (5)
  • Established: 2013-03-21
  • Established by:
  • Revised: 2018-08-30
  • Revised by: The Faculty Board of Science and Technology
  • Applies from: week 30, 2019
  • Entry requirements: 120 credits with Density Functional Theory (DFT) I.
  • Responsible department: Department of Physics and Astronomy

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.

Syllabus Revisions

Reading list

Reading list

Applies from: week 30, 2019

  • Martin, Richard M. Electronic structure : basic theory and practical methods

    Cambridge: Cambridge Univ. Press, 2004

    Find in the library

    Mandatory

  • Kohanoff, Jorge Electronic structure calculations for solids and molecules : theory and computational methods

    Cambridge: Cambridge Univ. Press, 2006

    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