2005 Summer School on Computational Materials Science

Hands-on introduction to Electronic Structure and Thermodynamics Calculations of Real Materials

Summer School 2005 icon School format includes lectures and hands-on computer labs. On Monday, June 13, 2005, there was an afternoon review session on Unix fundamentals and on compilers used in the lab. The instructional level of the school will be appropriate to graduate students and post-docs, and will include both lectures and computer laboratories. Additional information includes web photo gallery, maps, etc.

Downloading the lecture slides and executables

If you click on the title of the lecture in the right-hand column below, it will take you to a separate page (one for each speaker) where you can see the executables and slides in PDF.

Playing the videos

When available, the videos are in the RealPlayer format. To view the videos, download and unpack the ZIP archive. In the folder, you'll see a file "course.smi". Open that file with RealPlayer. The .smi file could be considered a recipe for showing the video(s) with the slides changing at the correct time. (You can also view the the "media.rm" with VLC Player, but you won't have the benefit of seeing the slides at the same time. The media.rm file is the video of the speaker only.)

Topics and presenters, in chronological order

Updated January 20, 2014

Topics and presenters, in chronological order
Presenter name Link to the presentation file
Week 1
Richard M. Martin
University of Illinois
Overview of Electronic Structure theory and methods including Density Functional Theory
Lecture video ZIP archive:
Donald R. Hamann
Bell Labs and Rutgers
Hands-on introduction to the plane wave pseudopotential code ABINIT using the ABINIT
Lecture video ZIP archive:
J. Miguel Alonso-Pruneda
Institut de Ciencia de Materials de Barcelona
Hands-on introduction to the local orbital pseudopotential code SIESTA for electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids
Lecture video ZIP archive:
Week 2
Duane D. Johnson & Nikolai Zarkevich
University of Illinois
1) Alloy Electronic Structure, Structural Formation Energies, and Preliminaries of Cluster Expansion Hamiltonians
2) Improving Accuracy of Thermodynamics predicted from Multi-scale methods by Global Data integration
Lecture video ZIP archive:
Gus Hart
Northern Arizona University
1) Constructing Cluster Expansions for Size-Mismatched Systems
2) Genetic Algorithm Strategy for Cluster Expansions
Lecture video ZIP archive:
Axel van der Walle
Northwestern University
ATAT - A software toolkit for modeling coupled configurational and vibrational disorder in alloy systems
Lecture video ZIP archive:
Dane Morgan
University of Wisconsin
Thermodynamics, Phase Diagrams, and the Cluster Expansion
Lecture video ZIP archive:
Anton van der Ven
University of Michigan
Diffusion in Alloys via the Cluster Expansion
Lecture video ZIP archive:

Sponsors & Organizers

The Summer School is held at University of Illinois at Urbana-Champaign campus and is sponsored in part by:

The Summer School Committee was Duane D. Johnson, Jeongnim Kim, and Richard Martin.