Master’s studies

Syllabus for Density Functional Theory (DFT) II

Täthetsfunktionalteori (DFT) II

Syllabus

  • 5 credits
  • Course code: 1FA585
  • 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
  • Revised: 2015-04-20
  • Revised by: The Faculty Board of Science and Technology
  • Applies from: week 30, 2015
  • 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

  • account for how a typical DFT program is constructed.
  • account for different methods/basis-­‐sets are used to solve the Kohn-­‐Sham equations in different materials/systems.
  • determine the different convergence properties of different basis-­sets.
  • be able to implement and use numerical quadrature in order to calculate the matrix elements of the exchange correlation potential and the exchange correlation energy.
  • program a DFT program in matlab to be used for self consistent computation of the charge density and total energy of some simple systems, using a suitable basis set.

Content

Functionals, Numerical Quadrature, basis set superposition error, self-consistency, Hartree-Fock, Perdew-Burke-Ernzerhof-funktionalen (PBE), lokala täthetsapproximation (LDA), Fockian, Density matrix, Exchange-correlation energy/functional/matrix

Instruction

Lectures and computer labs.

Assessment

Hand in assignment in the form of a computer program.

Reading list

Applies from: week 13, 2015

  • Koch, Wolfram; Holthausen, Max C. A chemist's guide to density functional theory

    2. ed.: Weinheim: Wiley-VCH, cop. 2001

    Find in the library

    Mandatory

  • Szabo, Attila; Ostlund, Neil S. Modern quantum chemistry : introduction to advanced electronic structure theory

    1. ed., rev.: Mineola, N.Y.: Dover, 1996

    Find in the library