You are here

Program

Pdf with abstracts can be downloaded here

Monday 20th May 2019
10.30 Welcome
Welcome/ABINIT development (15 minutes presentation + 5 minutes discussion) - Chairperson : X. Gonze
11.00 Welcome X. Gonze
11.05 Overview of ABINIT development A. Romero
11.20 Abimkdocs: the new infrastructure for writing ABINIT documentation and tutorials M. Giantomassi
11.40 The test farm and its evolution J.-M. Beuken
12.00 A new test system for Abinit, bottom-up approach on structured data T. Cavignac
12.20 Discussion : Focus on test system and test farm
12.40 Lunch
ABINIT development  (15 minutes presentation + 5 minutes discussion) - Chairperson : M. Torrent
14.00 Abipy - An overview M. Giantomassi
14.20 Reducing technical debt and complexity by promoting collaborations Y. Pouillon
14.40 Discussion : Focus on the build system
15.00 Coffee Break
DFPT (I)  (15 minutes presentation + 5 minutes discussion) - Chairperson : D. Hamann
15.30 Ab-initio computation of Raman spectra within the DFPT+PAW(+U) formalism L. Baguet
15.50 First-principles theory of spatial dispersion effects M. Stengel
16.10 Current density at finite q for clamped-ion flexoelectricity C. Dreyer
16.30 Spatial dispersion properties from DFPT: Dynamical quadrupoles and flexoelectric tensor M. Royo
16.50 Break
Flash presentations  (max. 4 slides, 8 minutes presentation + 2 minutes discussion) - Chairperson : V. Blum
17.20 Implementation of the LDA-1/2 method in ABINIT F. Jollet
17.30 A unified modelization from condensed matter to plasmas A. Blanchet
17.40 Calculation of effective interaction among different electronic shell using cRPA in ABINIT R. Outerovich
17.50 New implementation of Chebishev filtering inside ABINIT B. Sataric
18.00 Implementing the relaxed core PAW method into ABINIT N. Brouwer
18.10 Speeding up the ground-state Hamiltonian application in real space M. Torrent
18.20 News on (q)Agate J. Bieder
 
19.30 Meeting of the ABINIT advisory committee (Loungeatude restaurant)

 

Tuesday 21st May 2019
Functionalities: Electronic  (15 minutes presentation + 5 minutes discussion) - Chairperson : M. Van Setten
8.30 GW density matrix with ABINIT F. Bruneval
8.50 Implementation of "charge-only-DFT"+U and k-resolved spectral function in DFT+DMFT B. Amadon
9.10 Extension of the computation of density to non-diagonal band occupations with the KGB parallelization T. Cavignac
9.30 Orbital Magnetism J. Zwanziger
9.50 Improving optical and X-Ray spectroscopy in ABINIT N. Brouwer
10.10 Hybrids in ABINIT X. Gonze
10.30 Break
Functionalities: DFPT (II) (15 minutes presentation + 5 minutes discussion) - Chairperson : C. Dreyer
11.00 Non-collinear treatment within DFPT and magnetic field perturbation E. Bousquet
11.20 DFPT: Extending the first-order PAW Hamiltonian to GGA+SOC M. Torrent
11.40 Computing the intrinsic mobility of electrons and holes in semiconductors (25 minutes presentation + 5 minutes discussion) H. Miranda and G. Brunin
12.10 Electron-phonon coupling in naphtalene crystals G. Antonius
12.30 Lunch + poster session (V. Brousseau-Couture; O. Gingras; W. Lafargue-dit-Hauret; F. Ricci)
Second-principles (15 minutes presentation + 5 minutes discussion) - Chairperson : E. Bousquet
14.00 Scale-Up: An implementation of Second-Principles DFT J. Junquera+...
14.20 Scale-Up: An implementation of Second-Principles DFT ...+ P. Garcia-Gonzalez
14.40 The MULTIBINIT software project J. Bieder
15.00 Construction of complex Effective Lattice Models with MULTIBINIT and Electron-Phonon Couplings combining MULTIBINIT & SCALE UP M. Schmitt
15.20 Spin dynamics in MULTIBINIT X. He
15.40 Discussion : Software engineering of interfacing, specifically the use of F2003 structures
16.00 Coffee
Potential landscapes (15 minutes presentation + 5 minutes discussion) - Chairperson : P. Ghosez
16.30 a-TDEP: Temperature Dependent Effective Potential for ABINIT F. Bottin
16.50 Finite temperature vibrational and thermal properties of dichalcogenides A. Dewandre
17.00 Machine learning ab initio calculations for materials science S. P. Ong
17.20 Materials Prediction by Random Searching Method J.-B. Charraud
17.40 Discussion : Physics of the interfacing of first-principles calclulations to higher-level formalisms

 

Wednesday 22nd May 2019
Improving ABINIT : discussion / round tables in small groups
8.30 Initialisation
8.40 Discussions (round tables in small groups)
10.30 Break
Improving ABINIT: discussion / global
11.00 Global discussion
12.30 Lunch + Poster session (V. Brousseau-Couture; O. Gingras; W. Lafargue-dit-Hauret; F. Ricci)
High-Throughput with ABINIT (15 minutes presentation + 5 minutes discussion) - Chairperson : G.-M. Rignanese
14.00 Why the hell did you not use VASP?” Pros and cons of ABINIT in the high-throughput world G. Hautier
14.20 Technical aspects related to high-throughput calculations with ABINIT M. Giantomassi
14.40 Updates on high-throughput DFPT G. Petretto
15.00 High-throughput study of non-linear optical materials F. Naccarato
15.20 Discussion : strategic high-throughput evolution of ABINIT
16.00 Coffee
Libraries + Industry (15 minutes presentation + 5 minutes discussion) - Chairperson : M. Torrent
16.30 Infrastructure developments for electronic structure codes in ELSI V. Blum
16.50 Prediction and discovery of topological materials: Wannier charge centers and Z2PACK package A. Soluyanov
17.10 Interfacing abinit with external libraries or packages: electronic structure analysis and molecular dynamics A. Romero
17.30 Ab initio in nanoelectronics industry M. Van Setten
17.50 Discussion : ABINIT evolution with partner projects
 
19.00 Social dinner