Starts 6 Aug 2013
Ends 15 Aug 2013
Central European Time
Trieste - Italy
Adriatico Guest House Kastler Lecture Hall
VIDEOS, SLIDES and TUTORIALS are available for download from the online PROGRAMME on both ICTP and FHI websites
(i.e.: scroll below online programme, or visit:

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 (EPFL, Lausanne, Switzerland), of the IOM (CNR, Trieste, Italy), and of the NSF funded Travel Award Program of the Materials Computation Center, University of Illinois at Urbana-Champaign, have organized a Hands-on Workshop on Density-Functional Theory and Beyond: Computational Materials Science for Real Materials, 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 has taught and discussed 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 have been demonstrated for both inorganic and organic materials as well as hybrids thereof. We have discussed nanostructures, clusters, (bio)molecules, solids (ordered and disordered), and liquids.

We have explicitly addressed difficulties and failures of recent and ongoing research work, as knowing these is crucial for the further advancement of the field.
Participants have employed the FHI-aims all-electron electronic structure package (website:

Heiko Appel (FHI, Berlin) Stefano Baroni (SISSA, Trieste) Jörg Behler (RU Bochum) Roberto Car (Princeton U) Mark Casida (CNRS Grenoble) Claudia Draxl (HU Berlin) Ferdinand Evers (KIT, Karlsruhe) Luca Ghiringhelli (FHI, Berlin) Gus Hart (Brigham Young University, Provo UT) Peter Haynes (Imperial College London) Oliver Hofmann (FHI, Berlin) Sergey Levchenko (FHI, Berlin) Nikolaj Moll (IBM Research, Zurich) Frank Neese (MPI Mühlheim) Jörg Neugebauer (MPI Düsseldorf) Karsten Reuter (TU Munich) Michael Rieger (BASF, Ludwigshafen) Patrick Rinke (FHI, Berlin) Mariana Rossi (FHI, Berlin) Alex Tkatchenko (FHI, Berlin) Ellen D. Williams (BP International Ltd, London)


C. Baldauf (FHI, Berlin), V. Blum (FHI, Berlin), R. Gebauer (ICTP, Trieste), M. Scheffler (FHI, Berlin)