QE Developers Meeting 2017

Agenda

Monday January 9th

09:00 - 09:30 Opening talk Paolo Giannozzi (U.Udine) -- SLIDES

09:30 - 10:30 New XML I/O in QE Pietro Delugas (SISSA) -- SLIDES

10:00 - 10:30 New FFT data distribution to improve scalability Stefano de Gironcoli (SISSA) -- SLIDES

10:30 - 11:00 Break

11:00 - 11:20 Status report on AiiDA, and the Materials Cloud portal for QE data Nicola Marzari (EPFL) -- SLIDES

11:20 - 11:40 Quantum ESPRESSO enabling on Marconi Fabio Affinito (CINECA) -- SLIDES

11:40 - 12:00 Improved Implementation of Exact Exchange in Quantum ESPRESSO Taylor Barnes (NERSC) -- SLIDES

11:50 - 12:20 Optimizing EXX performance on Intel Xeon Phi Thorsten Kurth (NERSC) -- SLIDES

12:20 - 13:00 Discussions

14:00 - 14:20 Progress in EPW and discuss test-farm & automatic documentation Samuel Ponce (U.Oxford) -- SLIDES

14:20 - 14:40 Using QE as a library: Lessons learned by developing the Sternheimer GW code Martin Schlipf (U.Oxford) -- SLIDES

14:40 - 15:00 thermo_pw: a Fortran driver for the Quantum ESPRESSO routines Andrea Dal Corso (SISSA) -- SLIDES

15:00 - 15:20 WEST: large-scale excited states calculations Marco Govoni (U.Chicago)

15:30 - 17:30 Discussions

Tuesday January 10th 09:30 - 09:50 DFT and DFPT for two-dimensional systems: implementation of 2D Coulomb cutoff in PW and PH Thibault Sohier (EPFL) -- SLIDES

09:50 - 10:10 Hubbard interactions from density functional perturbation theory Iurii Timrov (EPFL) -- SLIDES

10:10 - 10:30 Magnetic Excitations within TDDFpT Tommaso Gorni, Iurii Timrov (EPFL) -- SLIDES

10:30 - 11:00 Break

11:00 - 11:20 New development in exact exchange calculations Ivan Carnimeo (SISSA) -- SLIDES

11:20 - 11:40 XML data validation and Python tools for QE Davide Brunato (SISSA) -- SLIDES

11:40 - 13:00 Discussions

13:00 - 14:00 Lunch