Overview of Electronic Structure theory and methods including Density Functional Theory; Kohn-Sham equations, pseudopotentials, and the primary theoretical methods

Richard Martin, Department of Physics, UIUC; Phone: (217)-333-4229; Email: rmartin --> uiuc.edu


Overview of Electronic Structure | SS05-RMM-overview.pdf (1.3MB)

Other materials:

Computer Lab

  • TBPW code with description and examples
  • Examples: Si with plane waves and tight binding;
  • GaAs; changes in bands with atom displacement
  • Nanotubes – semiconducting and metallic (12,0), (13,0) and (6,6) tubes
Computer Lab Downloads from ElectronicStructure.org:

Details and TOC of Lectures

The lectures and lab will utilize material from the book “Electronic Structure: Basic Theory and Practical Methods”, by R. M. Martin, Cambridge University Press (2004). Additional related material and links can be found at http://ElectronicStructure.org/

Overview of Electronic Structure | SS05-RMM-overview.pdf (1.3MB)
  • Density Functional Theory; Kohn-Sham equations | SS05-RMM-dft.pdf (928 Kb)
  • Plane waves, local orbitals
Pseudopotentials – Band structures | SS05-RMM-pseudopots.pdf (132 Kb)
  • Pseudopotential theory – brief description
  • Codes available on the web - Martins, Octopus, ABINIT, SIESTA
  • Bands in crystals – brief description – examples
  • Integrated quantities – electron density, total energy