Master’s studies

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
  • Grading system: Fail (U), 3, 4, 5.
  • Established: 2013-03-21
  • Established by: The Faculty Board of Science and Technology
  • Applies from: week 10, 2013
  • Entry requirements: 120 credits with Density Functional Theory (DFT) I.
  • Responsible department: Department of Physics and Astronomy

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)

Reading list

Applies from: week 06, 2013

  • 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