Hands-on Workshop on Density Functional Theory and Beyond: Computational Materials Science for Real Materials

Administration

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)

Material

FINAL LIST OF PARTICIPANTS Link to FHI Website POSTER ABSTRACTS Photos announcement

Hands-on Workshop on Density Functional Theory and Beyond: Computational Materials Science for Real Materials | (smr 2475)

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
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Short oral presentations by all participants
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- 17:15 Poster Parade 1h45'
19:00 - 21:30 Welcome reception
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at the Adriatico Guest House Cafeteria, Terrace
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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
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All day long
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  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

11:30 Quantum Nuclei 1h0'

Speaker:	Roberto Car
Material:	Video slides

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'