2005 Summer School on Computational Materials Science:
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
Lectures
Overview of Electronic Structure | SS05-RMM-overview.pdf (1.3MB)
- Density Functional Theory; Kohn-Sham equations | SS05-RMM-dft.pdf (928 Kb)
- Pseudopotentials – Band structures | SS05-RMM-pseudopots.pdf (132 Kb)
Other materials:
- SS05_RMM-electronbands.pdf (352 Kb)
- SS05-RMM-bands.pdf (296 Kb)
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:
- lab instructions | lab solutions
- Examples of f90 codes that show the structure of the algorithms
- Main program for TB - tb.f90
- Main program for PW - pw.f90
- Module atomPotentialMod.f90 that contains
Function atomPotential with predefined empirical potentials. - Conjugate gradient module - conjGradMod.f90
(See mainly the subroutine CGBandByBandMinimize.)
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
Materials Computation Center · UIUC · 104 South Goodwin Avenue · Urbana, IL 61801
Funded by DMR 03-25939