Scientific Calendar Event



Description
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: http://th.fhi-berlin.mpg.de/sitesub/meetings/DFT-workshop-2013/index.php?n=Meeting.Program)

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: aimsclub.fhi-berlin.mpg.de).

SPEAKERS
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)
Go to day
  • Tuesday, 6 August 2013
    • 09:00 - 11:30 REGISTRATION
      Registration of participants outside the Kastler Lecture Hall, and administrative matters.
      • 09:00 REGISTRATION 2h30'
    • 14:30 - 14:45 Introductory remarks
      • 14:30 Introductory remarks 15'
        Speaker: Volker Blum, Ralph Gebauer
        Material: Video
    • 14:45 - 15:45 Electronic Structure Overview
      • 14:45 Electronic Structure Overview 1h0'
        Speaker: Matthias Scheffler
        Material: Video slides
    • 15:45 - 16:45 Challenges Beyond Ground State Electronic Structure Theory
      • 15:45 Challenges Beyond Ground State Electronic Structure Theory 1h0'
        Speaker: Stefano Baroni
        Material: Video slides
    • 16:45 - 17:15 Break
      • 16:45 Break 30'
    • 17:15 - 19:00 Poster Parade
      Short oral presentations by all participants
      • 17:15 Poster Parade 1h45'
    • 19:00 - 21:30 Welcome reception
      at the Adriatico Guest House Cafeteria, Terrace
      Location:
      • 19:00 Welcome reception 2h30'
  • Wednesday, 7 August 2013
    • 09:00 - 10:00 Exchange and Correlation
      • 09:00 Exchange and Correlation 1h0'
        Speaker: Mark Casida
        Material: Video slides
    • 10:00 - 11:00 Electronic Sructure Theory in Practice I
      • 10:00 Electronic Sructure Theory in Practice I 1h0'
        Speaker: Volker Blum
        Material: Video slides
    • 11:00 - 11:30 Coffee break
      • 11:00 Coffee break 30'
    • 11:30 - 12:30 Electronic Structure Theory in Practice II
      • 11:30 Electronic Structure Theory in Practice II 1h0'
        Speaker: Oliver Hofmann
        Material: Video slides
    • 12:30 - 14:00 Lunch break
      Location:
      • 12:30 Lunch break 1h30'
    • 14:00 - 18:00 Practical Session 1: The Basics of Electronic Structure Theory
      Location: Adriatico Guest House Informatics Lab.
      • 14:00 Practical Session 1: The Basics of Electronic Structure Theory 4h0'
        Speaker: Lydia Nemec, Oliver Hofmann
        Material: Tutorial
    • 18:00 - 19:00 Break
      • 18:00 Break 1h0'
    • 19:00 - 22:00 Poster Session
      drinks and food will be available during the poster session
      Location:
      • 19:00 Poster Session 3h0'
  • Thursday, 8 August 2013
    • 09:00 - 10:00 Periodic Systems: Concepts
      • 09:00 Periodic Systems: Concepts 1h0'
        Speaker: Nikolaj Moll
        Material: Video slides
    • 10:00 - 11:00 The Plane-Wave Pseudopotential Method
      • 10:00 The Plane-Wave Pseudopotential Method 1h0'
        Speaker: Ralph Gebauer
        Material: Video slides
    • 11:00 - 11:30 Coffee break
      • 11:00 Coffee break 30'
    • 11:30 - 12:30 The Augmented Plane Wave Method
      • 11:30 The Augmented Plane Wave Method 1h0'
        Speaker: Claudia Draxl
        Material: Video slides
    • 12:30 - 14:00 Lunch break
      • 12:30 Lunch break 1h30'
    • 14:00 - 18:00 Practical Session 2: Periodic Systems: Bulk Materials, Band Structures, and Densities of States
      Location: Adriatico Guest House Informatics Lab.
      • 14:00 Practical Session 2: Periodic Systems: Bulk Materials, Band Structures, and Densities of States 4h0'
        Speaker: Franz Knuth, Sergey Levchenko
        Material: Tutorial
    • 18:00 - 20:30 Dinner break
      • 18:00 Dinner break 2h30'
    • 20:30 - 22:00 Extra computer time with tutors on hand
      Location: Adriatico Guest House Informatics Lab.
      • 20:30 Extra computer time with tutors on hand 1h30'
  • Friday, 9 August 2013
    • 09:00 - 10:00 Beyond DFT for Extended Systems
      • 09:00 Beyond DFT for Extended Systems 1h0'
        Speaker: Sergey Levchenko
        Material: Video slides
    • 10:00 - 11:00 Electron Correlation: State of the Art in Quantum Chemistry
      • 10:00 Electron Correlation: State of the Art in Quantum Chemistry 1h0'
        Speaker: Frank Neese
        Material: Video slides
    • 11:00 - 11:30 Coffee break
      • 11:00 Coffee break 30'
    • 11:30 - 12:30 "Real Materials": Ab Initio Thermodynamics
      • 11:30 "Real Materials": Ab Initio Thermodynamics 1h0'
        Speaker: Jörg Neugebauer
    • 12:30 - 14:00 Lunch break
      • 12:30 Lunch break 1h30'
    • 14:00 - 15:00 Ab Initio Molecular Dynamics
      • 14:00 Ab Initio Molecular Dynamics 1h0'
        Speaker: Mariana Rossi
        Material: Video slides
    • 15:00 - 18:00 Practical Session 3: Ab initio Molecular Dynamics
      Location: Adriatico Guest House Informatics Lab.
      • 15:00 Practical Session 3: Ab initio Molecular Dynamics 3h0'
        Material: Tutorial
    • 18:00 - 20:30 Dinner break
      • 18:00 Dinner break 2h30'
    • 20:30 - 22:00 Extra computer time with tutors on hand
      Location: Adriatico Guest House Informatics Lab.
      • 20:30 Extra computer time with tutors on hand 1h30'
  • Saturday, 10 August 2013
    • 09:00 - 12:30 Weekend research project with tutors on hand
      Location: Adriatico Guest House Informatics Lab.
      • 09:00 Weekend research project with tutors on hand 3h30'
    • 12:30 - 14:30 Lunch break
      Location:
      • 12:30 Lunch break 2h0'
    • 14:30 - 21:30 Excursion, and social dinner
      Location:
      • 14:30 Excursion, and social dinner 7h0'
  • Sunday, 11 August 2013
    • 09:00 - 17:00 Weekend Research Project with Tutors
      All day long
      Location: Adriatico Guest House Informatics Lab.
      • 09:00 Weekend Research Project with Tutors 8h0'
  • Monday, 12 August 2013
    • 09:00 - 10:00 Electronic Transport
      • 09:00 Electronic Transport 1h0'
        Speaker: Ferdinand Evers
        Material: Video
    • 10:00 - 11:00 Many-Body and GW (Computational spectroscopy)
      • 10:00 Many-Body and GW (Computational spectroscopy) 1h0'
        Speaker: Patrick Rinke
        Material: Video slides
    • 11:00 - 11:30 Coffee break
      • 11:00 Coffee break 30'
    • 11:30 - 12:30 TDDFT and Optical Properties
      • 11:30 TDDFT and Optical Properties 1h0'
        Speaker: Heiko Appel
        Material: slides
    • 12:30 - 14:00 Lunch break
      • 12:30 Lunch break 1h30'
    • 14:00 - 15:00 Charge and Heat Transport in Solids
      • 14:00 Charge and Heat Transport in Solids 1h0'
        Speaker: Christian Carbogno
        Material: Video slides
    • 15:00 - 18:00 Practical Session 4: Charge Transport in Solids at Finite Temperatures
      Location: Adriatico Guest House Informatics Lab.
      • 15:00 Practical Session 4: Charge Transport in Solids at Finite Temperatures 3h0'
        Speaker: Karsten Rasim, Christian Carbogno
        Material: Tutorial
    • 18:00 - 20:30 Dinner Break
      • 18:00 Dinner Break 2h30'
    • 20:30 - 21:00 Summary of the Weekend Research project
      • 20:30 Summary of the Weekend Research project 30'
    • 21:00 - 22:00 Extra computer time with tutors on hand
      Location: Adriatico Guest House Informatics Lab.
      • 21:00 Extra computer time with tutors on hand 1h0'
  • Tuesday, 13 August 2013
    • 09:00 - 10:00 From Ab Initio Molecular Dynamics to Statistical Mechanics
      • 09:00 From Ab Initio Molecular Dynamics to Statistical Mechanics 1h0'
        Speaker: Luca Ghiringhelli
        Material: Video slides
    • 10:00 - 11:00 Practical Approach to van der Waals Interactions
      • 10:00 Practical Approach to van der Waals Interactions 1h0'
        Speaker: Alexandre Tkatchenko
        Material: Video slides
    • 11:00 - 11:30 Coffee break
      • 11:00 Coffee break 30'
    • 11:30 - 12:30 Quantum Nuclei
    • 12:30 - 14:00 Lunch break
      • 12:30 Lunch break 1h30'
    • 14:00 - 18:00 Practical Session 5: Excited State Formalisms
      Location: Adriatico Guest House Informatics Lab.
      • 14:00 Practical Session 5: Excited State Formalisms 4h0'
        Speaker: Fabio Caruso, Heiko Appel, Patrick Rinke
        Material: Tutorial
    • 18:00 - 20:30 Dinner break
      • 18:00 Dinner break 2h30'
    • 20:30 - 22:00 Extra computer time with tutors on hand
      Location: Adriatico Guest House Informatics Lab.
      • 20:30 Extra computer time with tutors on hand 1h30'
  • Wednesday, 14 August 2013
    • 09:00 - 10:00 Linear Scaling DFT
      • 09:00 Linear Scaling DFT 1h0'
        Speaker: Peter Haynes
        Material: Video slides
    • 10:00 - 11:00 Coarse-graining potential energy surfaces from ab initio data using artificial neural networks
      • 10:00 Coarse-graining potential energy surfaces from ab initio data using artificial neural networks 1h0'
        Speaker: Jörg Behler
        Material: slides
    • 11:00 - 11:30 Coffee break
      • 11:00 Coffee break 30'
    • 11:30 - 12:30 Coarse-Graining Time and Space: Kinetic Monte Carlo
      • 11:30 Coarse-Graining Time and Space: Kinetic Monte Carlo 1h0'
        Speaker: Peter Kratzer
        Material: Video slides
    • 12:30 - 14:00 Lunch break
      • 12:30 Lunch break 1h30'
    • 14:00 - 18:00 Practical Session 6: Multiscale
      Location: Adriatico Guest House Informatics Lab.
      • 14:00 Practical Session 6: Multiscale 4h0'
        Speaker: Björn Bieniek, Volker Blum, Gus Hart
        Material: Tutorial
    • 18:00 - 20:30 Dinner break
      • 18:00 Dinner break 2h30'
    • 20:30 - 22:00 Extra computer time with tutors on hand
      Location: Adriatico Guest House Informatics Lab.
      • 20:30 Extra computer time with tutors on hand 1h30'
  • Thursday, 15 August 2013
    • 09:00 - 10:00 Deciphering the Materials Genome
      • 09:00 Deciphering the Materials Genome 1h0'
        Speaker: Gus Hart
        Material: Video slides
    • 10:00 - 11:00 Computational Materials Science at BASF
      • 10:00 Computational Materials Science at BASF 1h0'
        Speaker: Michael Rieger
        Material: Video slides
    • 11:00 - 11:30 Coffee break
      • 11:00 Coffee break 30'
    • 11:30 - 12:30 Frontiers for Basic Science (and Modelling) in Industry
      • 11:30 Frontiers for Basic Science (and Modelling) in Industry 1h0'
        Speaker: Ellen D. Williams
    • 12:30 - 12:40 Closing remarks
      • 12:30 Closing remarks 10'