Program (+presentations)

The meeting will start on tuesday, May 9, 2017 at 2pm and ends on friday, May 12, 2017 after lunch. Arrival is possible on monday, May 8.

Below is a list of topics to be covered in each session. Schedules will be communicated later
This program is likely to (slightly) change...

A 20' slot consists of a 16' presentation and 4' of questions.
A 10' slot consists of a 8' presentation and 2' of questions.

Tuesday, 9 May

Welcome

Status of ABINIT project - X. Gonze - SLIDES

Abinit ecosystem, Big data

The Delta project: current status and future directions - K. Lejaeghere (20') - SLIDES
The MULTIBINIT software project - P. Ghosez (20') - SLIDES
MULTIBINIT: how to scale up simulations from 2^nd principles models - A. Martin (20') - SLIDES
Python ecosystem for scientific computing with ABINIT: challenges and opportunities - M. Giantomassi, G.-M. Rignanese (30') - SLIDES
News from the PAW dataset table - F. Jollet (10') - SLIDES
The PseudoDojo: training and grading a 85 element optimized NCPP table - M. van Setten (20') - SLIDES
High-throughput DFPT - G. Petretto (20') - SLIDES

Discussion/round table: ABINIT survey

Wednesday, 10 May

Electrons: advanced theories

LOBSTER and ABINIT: perfect partners for chemical bonding studies - R. Dronskowski (20') - SLIDES
Develoment of DFT+DMFT + cRPA in ABINIT - B. Amadon (20') - SLIDES
Hybrid functionals in ABINIT: state of the art and perspectives - F. Jollet (20') - SLIDES
Metaheuristic searchers Applied to Strongly Correlated Materials - A. Romero (20')
Ab initio calculation of U within cRPA for early Lanthanides - J.-B. Morée (10') - SLIDES
High-Throughput GW: automation methodologies and large scale validation - M. van Setten (20') - SLIDES
Band gaps of extended systems through efficient vertex corrections in GW - W. Chen (20') - SLIDES

Discussion/round table: ABINIT ecosystem

Dynamics

Supercritical silicate melts - R. Caracas (10') - SLIDES
Temperature dependent phonons, but faster! - O. Hellman (20') - SLIDES
Anharmonic effects in solids: an implementation in ABINIT - F. Bottin, J. Bouchet (20') - SLIDES
Nuclear quantum effects in ab initio MD simulations - H. Dammak (20') - SLIDES
Implementation of the Blue-Moon Ensemble in ABINIT - G. Geneste (20') - SLIDES
AGATE - Abinit Graphical Analysis Technical Engine - J. Bieder (10')

"Exploration" in Fréjus

Conference dinner (restaurant "Ray'Son" in Fréjus)

Thursday, 11 May

Software/hardware environment

Adapting ABINIT to new computing architectures - M. Torrent (20') - SLIDES
ABINIT on manycore-based supercomputers - J. Bieder (20') - SLIDES
Verificarlo applied to ABINIT: detecting numerical instability - Y. Chatelain (20') - SLIDES
The ABINIT test farm and its evolution - J.-M. Beuken (20') - SLIDES

Discussion/round table: development tools: gitlab, testfarm, ...

Discussion/round table: ABINIT forum

Response functions

Phonons and elastic constants including van der Waals - B. van Troeye (20') - SLIDES
Counterintuitive dyn. charge, vdW Interaction in Transition Metal Dichalcogenides - N. Pike (10') - SLIDES
van der Waals DF - c. Espejo (10') - SLIDES
Phonon unfolding: real and reciprocal space methods - X. He (20') - SLIDES
Non-collinear magnetism in Abinit for DFPT - F. Ricci (20') - SLIDES
DFPT with magnetic field and noncollinear XC functionals - S. Prokhorenko (20') - SLIDES
The ElectronPhononCoupling module - G Antonius (20') - SLIDES
New Abinit driver for the calculation of electron-phonon interactions - M. Giantomassi (20') - SLIDES
Ab-initio computation of Raman spectra within DFPT+PAW - L. Baguet (20') - SLIDES
1st-principle HT approach for linear and non-linear optical properties - F. Naccarato (10') - SLIDES
Resonant Raman in ABINIT - X. Gonze (10') - SLIDES
Precise effective masses from DFPT - X. Gonze (10') - SLIDES

Friday, 12 May

Several small meetings: improving ABINIT

Discussion/round table in working groups

Sharing of working groups

Program and speakers