Hands-on Tutorial Workshop 2011 on Ab Initio Molecular Simulations:
Toward a First-Principles Understanding of
Materials Properties and Functions

Berlin, July 12 - 21, 2011

Quantum mechanics provides a mathematical description of the world around us [materials, (bio)molecules, liquids, chemical reactions etc.] that is in principle exact. In combination with the computational means available today, numerical simulations based on these "first principles" are powerful tools to predict the properties of materials, molecules, etc. essentially exactly.

This ten-day Hands-On Tutorial Workshop introduces the basic and current developments in electronic theory for an intended audience of researchers entering the field, predominantly students and postdocs. Morning lectures on the most important topics will be given by a field of local and international experts, complemented by afternoon hands-on sessions - practical exercises with computers - to deepen selected topics. For example, we cover:

• Density functional theory (DFT) and quantum chemical approaches
• the most important numerical implementations
• advanced functionals (capabilities and limits!)
• electronic structure theory "beyond Kohn-Sham DFT" (including GW, TDDFT, many-body formalisms)
• ab initio molecular dynamics
• predictive multiscale approaches based on first principles

... and a wide range of other topics.

The practical sessions of the workshop will be based on FHI-aims, an efficient, accurate all-electron electronic structure code based on numeric atom-centered orbitals.

The registration and poster abstract submission interfaces for the workshop are now open. For space reasons, the number of participants will be limited to approx. 60. Acceptance decisions will be made within 2 weeks after the deadline (March 28, 2011).

Important dates: December 01, 2010: registration and abstract submission starts March 28, 2011: registration and abstract submission closes

Sponsors: pending