QE Developers Meeting 2017

Agenda

Monday January 9th

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

09:30 - 09:50	New XML I/O in QE
                Pietro Delugas (SISSA)

09:50 - 10:10	New FFT data distribution to improve scalability,
                Stefano de Gironcoli (SISSA)

10:10 - 10:30	How will look like developing QE using GIT/GitHub? A live demo
                Filippo Spiga (U. of Cambridge)

10:30 - 11:00	Break

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

11:20 - 11:50	Quantum Espresso enabling on Marconi
                Fabio Affinito (CINECA)

11:50 - 12:20	Optimizing EXX calculations in QE for Intel Xeon Phi
                Thorsten Kurth/Taylor Barnes (NERSC)

12:20 - 13:00	Discussions

13:00 - 14:00   Lunch

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

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

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

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)

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

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

10:30 - 11:00	Break

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

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

11:40 - 13:00	Discussions

13:00 - 14:00   Lunch

 

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A big thank you to Ivan Girotto (ICTP) and all ICTP staff for hosting the event, the technical support (especially for the streaming) and the logistics.