MM3: Density Functional Theory

Module title: Density Functional Theory (MM3)

Module convenor: Dr. Martin Lueders (Daresbury Laboratory / Warwick)

Module aims:

The course will give an introduction into density functional theory, the concepts of the electronic structure of solids and basics of different numerical methods to calculate the electronic structure. The second part of the course is a hands-on introduction in ABINIT (open-source, plane-wave based electronic structure code).

Learning objectives:

  • Understanding of the concepts behind density functional theory and its approximations
  • Understanding of the concepts of the electronic structure of solids: Bloch theorem, bands, band gaps, etc.
  • A short overview over different numerical techniques to calculate the electronic structure of solids
  • Some hands-on experience with an electronic structure code (ABINIT)

Syllabus

Important Note:

Please note that hands on part in the second week will take place in Warwick, and students are expected to travel to Warwick.

Duration: 
2h for lectures and hole day for hands-on session
Academic year: 
2009-2010
Starts: 
01/03/2010 - 11:00