6 August 2013
15 August 2013
Trieste - Italy
AGH (Kastler Lecture Hall)
C. Baldauf (FHI, Berlin), V. Blum (FHI, Berlin), R. Gebauer (ICTP, Trieste), M. Scheffler (FHI, Berlin)
Limited participation due to logistic reasons
The Abdus Salam International Centre for Theoretical Physics (ICTP
, Trieste, Italy) and the Fritz Haber Institute of the Max Planck Society (FHI
, Berlin, Germany), with the co-sponsorship of the Psi-k
Network, of CECAM
, Lausanne, Switzerland), and of the NSF
funded Travel Award Program of the Materials Computation Center, University of Illinois at Urbana-Champaign, are organizing a Hands-on Workshop on Density-Functional Theory and Beyond: Computational Materials Science for Real Materials, to be held in Trieste from 6 to 15 August 2013.
With current electronic-structure theory, quantitative analyses and predictions of hitherto unknown properties and functions of materials (including nanostructures, clusters, (bio)molecules) are possible. The finding of improved or even novel functional materials is critical to solve key issues of our society like the energy challenge or managing the environment.
This workshop and hands-on tutorial teaches and discusses the concepts, theories, and methods that are expected to play a central role in future materials design and novel materials discovery:
• Ground state and electronically excited states based on density-functional theory also with advanced functionals, including exact exchange approaches, TD-DFT, many-body perturbation theory
• Electron-vibrational coupling, heat transport, and electron transport
• Ab initio electronic-structure theory as basis for scaling approaches and multi-scale modeling for thermodynamics and statistical mechanics
• Validation, verification, and limits of approximations and methods
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 explicitly address difficulties and failures of recent and ongoing research work, as knowing these is crucial for the further advancement of the field.
This ten-day Hands-On Tutorial Workshop consists of morning lectures on the most important topics (given by internationally renowned experts) and afternoon tutorials. The participants will employ the FHI-aims all-electron electronic structure package (website: aimsclub.fhi-berlin.mpg.de).
PRELIMINARY LIST OF SPEAKERS
Heiko Appel (FHI, Berlin)
Stefano Baroni (SISSA, Trieste)
Jörg Behler (RU Bochum)
Roberto Car (Princeton U)
Mark Casida (CNRS Grenoble)
Stefano Curtarolo (Duke U, Durham)
Claudia Draxl (HU Berlin)
Ferdinand Evers (KIT, Karlsruhe)
Luca Ghiringhelli (FHI, Berlin)
Peter Haynes (Imperial College London)
Oliver Hofmann (FHI, Berlin)
Alessandro Laio (SISSA, Trieste)
Sergey Levchenko (FHI, Berlin)
Frank Neese (MPI Mühlheim)
Jörg Neugebauer (MPI Düsseldorf)
Karsten Reuter (TU Munich)
Michael Rieger (BASF, Ludwigshafen)
Patrick Rinke (FHI, Berlin)
Alex Tkatchenko (FHI, Berlin)
… and further invited speakers to be confirmed
We invite applications from graduate students and post-doc researchers from academia and industry with a background in material science, physics, chemistry, bio-physics, applied mathematics, statistics, and computer science, and who are from countries that are members of the UN, UNESCO or IAEA. As the Workshop will be conducted in English, participants must have an adequate working knowledge of that language. For organizational reasons, we will be able to accept only a limited number of participants. Organizers will select participants upon evaluation of the applications and of recommendation letters.
Limited funds are available for some participants, who are nationals of, and working in, a developing country. There is no registration fee for participants from developing countries.
DEADLINE FOR REQUESTING PARTICIPATION IS OVER.
APPLICANTS MAY EXPECT TO HEAR FROM US REGARDING THE SELECTION OUTCOME BY THE END OF MAY, APPROXIMATELY.
c/o Ms. Nicoletta Ivanissevich, ICTP
Phone: +39-040-2240383 (on mornings only)
no notes available