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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)
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
- 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
Frederick Seitz Materials Research Laboratory ·
The Grainger College of Engineering ·
The Materials Computation Center was supported by NSF DMR 03-25939.