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