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Workshop Programme: Theory and Practical Use of Quantum ESPRESSO

Date: 14th - 18th June 2010 Tyndall National Institute
Location: Conference Room, Tyndall National Institute, Lee Maltings Complex, Cork, Ireland.
[ directions ]
Organisers: Mr. Ivan Girotto (ICHEC)
Dr. Andreas Larsson (Tyndall)
Dr. Layla Martin Samos (Democritos)
DEMOCRITOS
Programme: See below
    Science Foundation Ireland
Registration: Closed.
Registration Fee: €40 for students; €70 for everyone else.
Registration Deadline: 16th May 2010.
Accommodation: List of hotels/guest houses near Tyndall
   [ Please note that registrants are responsible for all costs involved: registration fee, travel, subsistence and accommodation. ]


 


Speakers

  • Dr. Carlo Cavazzoni (CINECA Supercomputing Centre, Bologna)
  • Prof. Stefano de Gironcoli (Professor at SISSA - International School for Advanced Studies, Trieste)
  • Prof. Andrea Dal Corso (Professor at SISSA - International School for Advanced Studies, Trieste)
  • Prof. Nicola Marzari (Statutory Chair of Materials Modelling, University of Oxford; Director, Materials Modelling Laboratory)
  • Dr. Jonathan Yates (Lecturer in Materials Modelling, Univeristy of Oxford)
  • Dr. François Bodin (CTO and founder, CAPS entreprise)
  • Dr. Arrigo Calzolari (Democritos National Simulation Center, Trieste)
  • Dr. Giovanni la Penna (CNR - National Research Council, Florence)
  • Prof. Jim Greer (Head of Group - Electronics Theory and Head of Graduate Studies, Tyndall National Institute, Cork)
  • Prof. Jim Slevin (Director, Irish Centre for High-End Computing)
  • Mr. Ivan Girotto (Computational scientist, Irish Centre for High-End Computing)

Programme


14th June (Mon) - Workshop Overview
09:30 - 10:00 REGISTRATION
10:00 - 10:15 Welcome message Prof. Jim Slevin
10:15 - 11:15 Overview of QUANTUM ESPRESSO

[ Slides (PDF) ]
Prof. Stefano de Gironcoli
11:15 - 11:45 BREAK
11:45 - 12:15 Presentation of supercomputing resources and long-term commitment of QE support by ICHEC

[ Slides (PDF) ]
Mr. Ivan Girotto
12:15 - 13:00 GPGPU architecure: Introduction to the HMPP compiler

[ Slides (PDF) ]
Dr. François Bodin
13:00 - 14:00 LUNCH
14:00 - 14:45 DEISA Extreme Computing initiative (DECI) project presentation: Ab initio molecular dynamics simulation of protein/surface interactions mediated by water

[ Slides (PDF) ]
Dr. Arrigo Calzolari
14:45 - 15:30 DEISA Extreme Computing initiative (DECI) project presentation: First-principle molecular dynamics of metal ions in biological systems

[ Slides (PDF) ]
Dr. Giovanni la Penna
15:30 - 16:00 BREAK
16:00 - 16:20 Overview of research at the Tyndall National Institute

[ Slides (PDF) ]
Prof. Jim Greer
16:20 - 18:00 Research presentations by participants TBD

15th June (Tue) - The Basics
09:00 - 18:00 First steps with QE codes (self-consistent loop, structural optimisation, electronic structure)

[ Material ]
QE Installation Notes -- HTML
Input and output description -- Slides (PDF)
PWSCF: first steps -- Slides (PDF); examples_pwscf_ex.tar.gz
Forces and structural optimisations -- Slides (PDF); examples_structopt.tar.gz
Prof. Stefano de Gironcoli

16th June (Wed) - Phonon Calculations and Post-Processing Tools
09:00 - 11:30 Vibrations and phonon dispersions

[ Slides (PDF); qews_adc_phonon.tar.gz ]
Prof. Andrea Dal Corso
11:30 - 11:45 BREAK
11:45 - 13:00 Post-processing analysis tools in QE (Part 1)

[
Slides (PDF) ]
Prof. Stefano de Gironcoli
13:00 - 14:00 LUNCH
14:00 - 15:00 Post-processing analysis tools in QE (Part 2)

[ Slides included in Part 1 above ]
Prof. Stefano de Gironcoli
15:00 - 15:15 BREAK
15:15 - 18:00 Wannier functions

[ Supplementary material (HTML) ]
Prof. Nicola Marzari & Dr. Jonathan Yates

17th June (Thur) - Advanced Topics
09:00 - 11:00 Minimum Energy path through the Nudged Elastic Band method

[ Slides (PDF); examples_neb.tar.gz ]
Prof. Stefano de Gironcoli
11:00 - 11:15 BREAK
11:15 - 13:15 Ballistic conductance

[
Slides (PDF); examples_neb.tar.gz ]
Prof. Andrea Dal Corso
13:15 - 14:00 LUNCH
14:00 - 16:00 Nuclear Magnetic Resonance

[ Supplementary material (HTML) ]
Prof. Nicola Marzari & Dr. Jonathan Yates
16:00 - 16:15 BREAK
16:15 - 18:15 Car-Parrinello molecular dynamics

[ Slides (PDF) ]
Dr. Carlo Cavazzoni
20:00 WORKSHOP DINNER

18th June (Fri) - Running on Massively Parallel Architectures
09:00 - 13:00 Process and data distribution, memory management, input set-up

[ Slides (PDF); Files (Tarball) ]
Dr. Carlo Cavazzoni
13:00 - 14:00 LUNCH
14:00 - 17:00 Specific research questions from participants

[ breaks to be determined by organiser on the day ]
Prof. Stefano de Gironcoli,
Dr. Carlo Cavazzoni,
Prof. Andrea Dal Corso

The workshop will cater for tea/coffee breaks, as well as the workshop dinner on Thursday (17th June) at 8pm. Lunch will NOT be provided.

 


We would like to pay special thanks to Inspire, NVIDIA, CAPS entreprise and Science Foundation Ireland for their sponsorship of this event.

Inspire logo