Linear Response workshop 2016

 

 

18 – 21 January 2016

Trieste, Italy

 

Description

The Quantum ESPRESSO (QE) project has started in 2002 by collecting together PWscf, CP, PHonon, and other smaller codes, and has been very rapidly evolving in many directions and inevitably increasing its complexity. In particular, one of such directions is the development of codes based on linear response theory (e.g. such components as PHonon, TDDFPT, GIPAW, BSE, etc.). Many groups worldwide are working independently on linear-response developments, resulting in many different, independent, and often conflicting branches of core QE codes. Therefore, there is a need of unification and restructuring of the linear-response codes of QE and creation of a modular system that has to be well documented.

The goal of the present meeting is to bring together developers of the QE distribution, working on linear response, and to work together on a modularization, restructuring, and unification of various linear-response codes.

This developers’ meeting will be supported by the Quantum ESPRESSO Foundation and the MaX European Centre of Excellence.

 

Programme

Day 1 – January, 18th 2016

Morning session

08:45 – 09:00 Stefano Baroni and Iurii Timrov “Welcome and Introduction” [PDF]

Chairman: Uwe Gerstmann

09:00 – 09:50 Paolo Giannozzi “General introduction to the Quantum ESPRESSO project and to linear response, including current state of parallelisation and optimisation” [PDF]

09:50 – 10:40 Andrea Dal Corso “PHonon with USPP/PAW and spin-orbit interactions” [PDF]

10:40 – 11:00 Coffee Break

Chairman: Paolo Umari

11:00 – 11:50 Stefano de Gironcoli “Symmetry in PHonon” [PDF]

11:50 – 12:40 Lorenzo Paulatto “Phonon-phonon interaction and the D3 code” [PDF]

12:40 – 14:00 Lunch

Afternoon session

Conducted by Stefano de Gironcoli

14:00 – 16:00 Discussions, working groups, round tables, working on material prepared for the meeting.

16:00 – 16:20 Coffee Break

16:20 – 18:00 Discussions, working groups, round tables, working on material prepared for the meeting.

 

Day 2 – January, 19th 2016

Morning session

Chairman: Nathalie Vast

09:00 – 09:50 Iurii Timrov and Tommaso Gorni “TDDFPT: absorption spectroscopy for finite systems, applications to crystals (EELS)” [PDF]

09:50 – 10:40 Paolo Umari “GW & BSE” [PDF]

10:40 – 11:00 Coffee Break

Chairman: Matteo Cococcioni

11:00 – 11:50 Stefano de Gironcoli and Nicola Colonna “ACFDT & van der-Waals interaction” [PDF]

11:50 – 12:40 Dario Rocca “ACFDT” [PDF]

12:40 – 14:00 Lunch

Afternoon session

Conducted by Dario Rocca

14:00 – 16:00 Discussions, working groups, round tables, working on material prepared for the meeting.

16:00 – 16:20 Coffee Break

16:20 – 17:10 Xiaochuan Ge “Work in progress in Brookhaven (ACFDT and TDDFT)” (video conference from the USA) [PDF]

17:10 – 18:00 Discussions, working groups, round tables, working on material prepared for the meeting.

 

Day 3 – January, 20th 2016

Morning session

Chairman: Pietro Delugas

09:00 – 09:50 Nathalie Vast “Electron-phonon interaction” [PDF]

09:50 – 10:20 Uwe Gerstmann “GIPAW – linear response in the presence of magnetic fields” [PDF]

10:20 – 10:40 Coffee Break

Chairman: Stefano Baroni

10:40  –  11:05 Samuel Poncé “Work in progress in Oxford (electron-phonon)” [PDF]

11:05  –  11:30 Henry Lambert “Work in progress in Oxford (GW)” [PDF]

11:30 – 12:20 Marco Buongiorno Nardelli “Work in progress in Dallas (local-basis representation)” [PDF]

12:20 – 13:00 Fabio Affinito and Nicola Varini “Intel KNL and new challenges for material science codes” [PDF] [PDF]

13:00 – 14:00 Lunch

Afternoon session

Conducted by Paolo Giannozzi

14:00 – 16:00 Discussions, working groups, round tables, working on material prepared for the meeting.

16:00 – 16:20 Coffee Break

16:20 – 17:10 Marco Govoni “Work in progress in Chicago (MBPT)(video conference from the USA) [PDF]

17:10 – 18:00 Discussions, working groups, round tables, working on material prepared for the meeting.

20:00 – 00:00 Social Dinner

 

Day 4 – January, 21st 2016

Morning session

Conducted by Stefano Baroni and Paolo Giannozzi

09:00 – 09:50 Matteo Cococcioni and Andrea Floris “DFPT + U” [PDF]

09:50 – 10:40 General discussions, plans for coordination of work in the future.

10:40 – 11:00 Coffee Break

11:00 – 12:15 General discussions, plans for coordination of work in the future.

12:15 – 12:30 Stefano Baroni and Iurii Timrov “Conclusions and Closing”

 

Participants

  • Stefano de Gironcoli (SISSA, Trieste, Italy)
  • Andrea Dal Corso (SISSA, Trieste, Italy)
  • Tommaso Gorni (SISSA, Trieste, Italy)
  • Leyla Isaeva (SISSA, Trieste, Italy)
  • Mauro Palumbo (SISSA, Trieste, Italy)
  • Fabio Affinito (CINECA, Bologna, Italy)
  • Paolo Umari (Università degli Studi di Padova, Padova, Italy)
  • Andrea Marini (ISM-CNR, Rome, Italy)
  • Andrea Ferretti (CNR, Modena, Italy)
  • Matteo Cococcioni (THEOS, EPFL, Lausanne, Switzerland)
  • Nicola Colonna (THEOS, EPFL, Lausanne, Switzerland)
  • Nicola Varini (THEOS, EPFL, Lausanne, Switzerland)
  • Lorenzo Paulatto (IMPMC, Université Paris 6, Paris, France)
  • Nathalie Vast (LSI, Ecole Polytechnique, Palaiseau, France)
  • Michèle Raynaud (LSI, Ecole Polytechnique, Palaiseau, France)
  • Oleksandr Motornyi (LSI, Ecole Polytechnique, Palaiseau, France)
  • Sabuhi Badalov (LSI, Ecole Polytechnique, Palaiseau, France)
  • Dario Rocca (Université de Lorraine, Nancy, France)
  • Marco Buongiorno Nardelli (University of North Texas, Dallas, USA)
  • Xiaochuan Ge (Brookhaven National Laboratory, New York, USA)
  • Marco Govoni (University of Chicago, Chicago, USA)
  • Uwe Gerstmann (Paderborn University, Paderborn, Germany)
  • Andrea Floris (King’s College London, London, UK)
  • Feliciano Giustino (University of Oxford, Oxford, UK)
  • Henry Lambert (University of Oxford, Oxford, UK)
  • Kun Cao (University of Oxford, Oxford, UK)
  • Martin Schlipf (University of Oxford, Oxford, UK)
  • Samuel Poncé (University of Oxford, Oxford, UK)

 

Organizers

  • Stefano Baroni (SISSA, Trieste, Italy)
  • Paolo Giannozzi (Università degli Studi di Udine, Udine, Italy)
  • Iurii Timrov (SISSA, Trieste, Italy)
  • Pietro Delugas (SISSA, Trieste, Italy)
  • Ralph Gebauer (ICTP, Trieste, Italy)
  • Ivan Girotto (ICTP, Trieste, Italy)

 

Sponsors

 

Quantum ESPRESSO Foundation
( http://foundation.quantum-espresso.org )


 

Materials design at The eXascale (MaX)
H2020 European Centre of Excellence

http://www.max-center.eu )