2006 Summer School on Computational Materials Science
Ab Initio Molecular Dynamics Simulation Methods in Chemistry
This summer school provides an overview of advanced
electronic structure and molecular dynamics methods and
their interplay in ab initio molecular dynamics (AIMD)
simulations. Theory and practical applications of both
density functional theory and wavefunction-based electronic
structure methods are included, as well as classical and
quantum molecular dynamics. The goal of the school is to provide students with the
background necessary to understand and to use AIMD
simulation techniques. The school was July 31-August 11,
2006 at the University of Illinois at Urbana-Champaign campus. The summer school lectures are held in the NCSA Building, 1205 W. Clark Street, Urbana.
AIMD School Program
The AIMD summer school includes focused sessions on the use and programming of high performance computing, and a hands-on introduction to the Quantum-ESPRESSO codes for electronic structure calculations, structural optimization, and ab initio molecular dynamics.
Participants should have some previous familiarity with either electronic structure theory or molecular dynamics techniques.
Lecture videos and presentation files on Ab Initio Molecular Dynamics
The presentation and lab files are available singly, or as one ZIP archive.
| Presentation and lab files |
|---|
| Dave Ennis Ohio Supercomputer Center |
|
| Stefano Baroni Sissa Trieste and DEMOCRITOS |
| Guido Fratesi University of Milan |
|
Nicola Marzari
MIT
Paolo Giannozzi Scuola Normale Superiore and DEMOCRITOS Axel Kohlmeyer University of Pennsylvania |
Week Two:
| Presentation and lab files |
|---|
| Thom Dunning UIUC |
| Brett Bode Iowa State University |
| Marcus Elstner University of Heidelberg |
| Lubos Mitas North Carolina State University |
| Spiridoula Matsika Temple University |
| Glenn Martyna IBM |
|
| Victor Batista Yale University |
| Srinivasan Iyengar Indiana University |
|
| Todd Martinez UIUC |
| Jason Quenneville Los Alamos National Laboratory |
| Alejandro Strachan Purdue University |
Faculty presentations
Two faculty participants of the summer school gave presentations about their research and institutions, during the school.
- Huajun Fan, Prarie View A&M University, Nano-scale modeling with Undergraduates at Prairie View A&M University [pdf]
- Bothina Hamad, University of Jordan, Education and research in Jordan, challenges and outlooks [ppt]
Organizers
- AIMD: T. Martínez, D. Ceperley, R. Martin, and D. Johnson (UIUC)
- Quantum–ESPRESSO: N. Marzari (MIT) and P. Giannozzi (Scuola Normale Superiore, Pisa, and DEMOCRITOS, Trieste)
- High-Performance Computing: J. Kim (UIUC)
Sponsors
The Summer School is held at University of Illinois at Urbana-Champaign campus and is sponsored in part by: