Electronic structure theory (for total energies, forces, neutral and charged excitations, dynamics and transport etc.) has reached a level where quantitative analyses and predictions of hitherto unknown properties and functions of materials are possible - including bulk materials, isolated molecules, surfaces, nanostructures, clusters, liquids, (bio)molecules in their environment, and more. Finding better or even novel functional materials is critical for nearly every aspect of our society. Key issues are, for example, the “energy challenge” and “managing the environment”.
The concepts, theories, and methods covered in this ten-day "hands-on" workshop are expected to play a key role in future material design and novel materials discovery.
The workshop addresses a comprehensive range of concepts and methods in the field, including:
The methods will be demonstrated for both inorganic and organic materials as well as hybrids thereof. We will discuss nanostructures, clusters, (bio)molecules, solids (ordered and disordered), and liquids. We will also address pitfalls (difficulties and failures) of recent and ongoing research work, awareness of which is crucial to further advance the field.
This ten-day Hands-On Tutorial Workshop introduces the basics of the above mentioned methods and teaches how actual calculations are performed. Morning lectures on the most important topics will be given by internationally renowned experts. In the afternoon (and evening) the participants will put this knowledge into practice. The practical sessions are based on the FHI-aims all-electron electronic structure package (aims.fhi-berlin.mpg.de). We emphasize that the overall goal of the workshop is a general introduction to the field and its scientific scope, not just to a single code. A broad range of other electronic implementations will be covered in the morning lectures: Plane waves (pseudopotential, PAW, and augmented), Gaussian-based, real-space approaches, etc.
We invite graduate students and postdocs from academia and industry with a background in material science, physics, chemistry, bio-physics/-chemistry, applied mathematics, statistics, and computer science.
The workshop will be held at the
|January 01, 2013||Registration and abstract submission open.|
|April 26, 2013||Registration and abstract submission close. Application deadline for financial support.|
|May 10, 2013||Information about acceptance is sent out|
|May 31, 2013||Payment-received deadline for accepted applicants|
|06. August 2013:||Start of the conference (2:30 p.m.)|
|15. August 2013:||End of the conference (12:00 p.m.)|