Hands-on Tutorial on Electronic Structure Computations

Administration

Description

A Hands-on Tutorial on Electronic Structure Computations will be organized in the week following the 15th International Workshop on Computational Physics and Materials Science:
Total Energy and Force Methods, January 17-21, 2011. 

Advanced topics like electronic transport, excitations (TDDFT and GW) and NRM computations will be treated.  Students and young postdocs with a proven experience in standard DFT computations may participate in this tutorial.
 
The Tutorial is open only for participants of the Workshop.

Material

Announcement Final List of Participants

Hands-on Tutorial on Electronic Structure Computations | (smr 2221)

Go to day

Monday, 17 January 2011
- 09:00 - 09:20 Welcome and general comments about QE
```
Stefano Baroni - SISSA, Trieste, Italy
```
  Location: Adriatico Guest House Giambiagi Lecture Hall
  - 09:00 Welcome and general comments about QE 20'
- 09:20 - 10:30 Installation, parallelization, ground-state computations
```
Paolo Giannozzi - Universita' di Udine, Udine, Italy and Shobhana Narasimhan - Jawaharlal Nehru Centre for Advanced Scientific Research, Banglalore, India
```
  - 09:20 Installation, parallelization, ground-state computations 1h10'
    
    Material: lecture notes
- 10:30 - 10:50 Break
  
  Location: Adriatico Guest House (Lower Level 1)
  - 10:30 Break 20'
- 10:50 - 12:30 Installation, parallelization, ground-state computations
```
Paolo Giannozzi - Universita' di Udine, Udine, Italy and Shobhana Narasimhan - Jawaharlal Nehru Centre for Advanced Scientific Research, Banglalore, India
```
  - 10:50 Installation, parallelization, ground-state computations 1h40'
    
    Material: Tutorials
- 12:30 - 14:00 Lunch Break
  
  Location: Adriatico Guest House Cafeteria
  - 12:30 Lunch Break 1h30'
- 14:00 - 15:30 X-ray absorption
```
Matteo Calandra - Universite' de Paris Pierre et Marie Curie, Paris, France
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  - 14:00 X-ray absorption 1h30'
    
    Material: lecture notes
- 15:30 - 15:50 Coffee Break
  
  Location: Adriatico Guest House Cafeteria
  - 15:30 Coffee Break 20'
- 15:50 - 17:30 X-ray absorption
```
Matteo Calandra - Universite' de Paris Pierre et Marie Curie, Paris, France 
```
  - 15:50 X-ray absorption 1h40'
Tuesday, 18 January 2011
- 09:00 - 10:30 Phonons
```
Stefano Baroni, SISSA, Trieste, Italy and Paolo Giannozzi, Universita' di Udine, Udine, Italy
```
  - 09:00 Phonons 1h30'
    
    Material: Tutorials
- 10:30 - 10:50 Break
  
  Location: Adriatico Guest House (Lower Level 1)
  - 10:30 Break 20'
- 10:50 - 12:30 Phonons
```
Stefano Baroni, SISSA, Trieste, Italy and Paolo Giannozzi, Universita' di Udine, Udine, Italy 
```
  - 10:50 Phonons 1h40'
- 12:30 - 14:00 Lunch Break
  
  Location: Adriatico Guest House Cafeteria
  - 12:30 Lunch Break 1h30'
- 14:00 - 15:30 Car-Parrinello MD
```
Sandro Scandolo - ICTP
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  - 14:00 Car-Parrinello MD 1h30'
- 15:30 - 15:50 Coffee Break
  
  Location: Adriatico Guest House Cafeteria
  - 15:30 Coffee Break 20'
- 15:50 - 17:30 Car-Parrinello MD
```
Sandro Scandolo - ICTP
```
  - 15:50 Car-Parrinello MD 1h40'
Wednesday, 19 January 2011
- 09:00 - 10:30 NMR and EPR computations
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Stefano de Gironcoli and Emine Kuçukbenli - SISSA, Trieste, Italy
```
  - 09:00 NMR and EPR computations 1h30'
    
    Material: lecture notes
- 10:30 - 10:50 Break
  
  Location: Adriatico Guest House (Lower Level 1)
  - 10:30 Break 20'
- 10:50 - 12:30 NMR and EPR computations
```
Stefano de Gironcoli and Emine Kuçukbenli - SISSA, Trieste, Italy
```
  - 10:50 NMR and EPR computations 1h40'
    
    Material: lecture notes
- 12:30 - 14:00 Lunch Break
  
  Location: Adriatico Guest House Cafeteria
  - 12:30 Lunch Break 1h30'
- 14:00 - 15:30 NMR and EPR computations
```
Stefano de Gironcoli and Emine Kuçukbenli - SISSA, Trieste, Italy
```
  - 14:00 NMR and EPR computations 1h30'
    
    Material: lecture notes
- 15:30 - 15:50 Coffee Break
  
  Location: Adriatico Guest House Cafeteria
  - 15:30 Coffee Break 20'
- 15:50 - 17:30 NMR and EPR computations
```
Stefano de Gironcoli and Emine Kuçukbenli - SISSA, Trieste, Italy
```
  - 15:50 NMR and EPR computations 1h40'
Thursday, 20 January 2011
- 09:00 - 10:30 Time-dependent DFT
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Ralph Gebauer - ICTP
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  - 09:00 Time-dependent DFT 1h30'
    
    Material: lecture notes
- 10:30 - 10:50 Break
  
  Location: Adriatico Guest House (Lower Level 1)
  - 10:30 Break 20'
- 10:50 - 12:30 Time-dependent DFT
```
Ralph Gebauer - ICTP
```
  - 10:50 Time-dependent DFT 1h40'
- 12:30 - 14:00 Lunch Break
  
  Location: Adriatico Guest House Cafeteria
  - 12:30 Lunch Break 1h30'
- 14:00 - 15:30 Transport with Wannier functions
```
Nicola Marzari - Department of Materials, University of Oxford, Oxford, UK
```
  - 14:00 Transport with Wannier functions 1h30'
    
    Material: lecture notes
- 15:30 - 15:50 Coffee Break
  
  Location: Adriatico Guest House Cafeteria
  - 15:30 Coffee Break 20'
- 15:50 - 17:30 Transport with Wannier functions
```
Nicola Marzari - Department of Materials, University of Oxford, Oxford, UK 
```
  - 15:50 Transport with Wannier functions 1h40'
Friday, 21 January 2011
- 09:00 - 10:30 GW + BSE
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Layla Martin-Samos, SISSA, Trieste, Italy and Paolo Umari, CNR INFM Democritos, Trieste, Italy
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  - 09:00 GW + BSE 1h30'
- 10:30 - 10:50 Break
  
  Location: Adriatico Guest House (Lower Level 1)
  - 10:30 Break 20'
- 10:50 - 12:30 GW + BSE
```
Layla Martin-Samos, SISSA, Trieste, Italy and Paolo Umari, CNR INFM Democritos, Trieste, Italy
```
  - 10:50 GW + BSE 1h40'
- 12:30 - 14:00 Lunch Break
  
  Location: Adriatico Guest House Cafeteria
  - 12:30 Lunch Break 1h30'
- 14:00 - 15:30 GW + BSE
```
Layla Martin-Samos, SISSA, Trieste, Italy and Paolo Umari, CNR INFM Democritos, Trieste, Italy
```
  - 14:00 GW + BSE 1h30'
- 15:30 - 15:50 Coffee Break
  
  Location: Adriatico Guest House Cafeteria
  - 15:30 Coffee Break 20'
- 15:50 - 16:30 GW + BSE
```
Layla Martin-Samos, SISSA, Trieste, Italy and Paolo Umari, CNR INFM Democritos, Trieste, Italy
```
  - 15:50 GW + BSE 40'
- 16:30 - 16:45 Closing Session
  - 16:30 Closing Session 15'