Program and speakers

ABINIT Developer Workshop

May 31 - June 4, 2021

The workshop will take place entirely remotely. This format has been adopted due to the health situation associated with the COVID-19 pandemic.

The schedule has been set to be suitable for participants regardless of their connection point (Europe, US/CA, ...).
Real developer talks will be concentrated in the afternoon/evening (CET)!

Morning sessions: free or developer-user meetings
Afternoon sessions: scientific sessions
Evening sessions: discussions

List of invited speakers

Claudia Filippi	Chalmers university, Sweden - Head of the TREX CoE	confirmed
Layla Martins-Samos	University of Nova Gorica, Slovenia - Core developer of Quantum Espresso	confirmed
Artem Oganov	Skolkovo Institute of Technology, Moscow, Russia - Core developer of USPEX	confirmed
Kristian Thygesen	Danish Technical University, Lyngby, Denmark - Core developer of GPAW	confirmed
Guillaume Brunin	Université Catholique de Louvain, Belgium	confirmed
Nils Brouwer	European XFEL GmbH, Hamburg, Germany	confirmed
Bogdan Guster	Université Catholique de Louvain, Belgium	confirmed
Jelena Sjakste	Ecole Polytechnique, Palaiseau, France	confirmed
Robinson Outerovitch	CEA, Bruyères-le-Châtel, France	confirmed
Charles Paillard	Centrale-Supélec, Université Paris-Saclay, France	confirmed
Miquel Royo	Institut de Ciència de Materials de Barcelona, Spain	confirmed
Marcus Schmitt	Université de Liège, Belgium	confirmed
Massimiliano Stengel	Institut de Ciència de Materials de Barcelona, Spain	confirmed
Daniel Tanner	Université de Liège, Belgium	confirmed
He Xu	Catalan Institute of Nanoscience & Nanotechnology, Barcelona, Spain	confirmed
Joe Zwanziger	Dalhousie university, Halifax, Canada	confirmed

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Workshop program - Overview

Workshop program - Monday, May 31, 2021

Workshop program - Tuesday, June 1, 2021

Scientific presentations - 2:00pm - 4:10pm (CET) - Conference room Topic: Software development - Chair: Layla Martin-Samos
2:00pm - 2:25pm	Kristian Thygesen DTU, Lyngby, Denmark	Atomic Simulation Recipes for automated workflows: application to 2D materials
2:30pm - 2:45pm	Matteo Giantomassi UC Louvain, Belgium	The new features of AbiPy v0.9
2:50pm - 3:05pm	Lucas Baguet CEA-Bruyères-le-Châtel, France	Abinit performances for systems with many atoms: some analyses and perspectives
3:10pm - 3:25pm	Aldo Romero West Virginia Univ., Morgantown, USA	Interfacing electronic structure codes for band structure, Fermi surface and Elastic analysis
3:30pm - 3:45pm	Jean-Michel Beuken UC Louvain, Belgium	The ABINIT test farm and its evolution
3:50pm - 4:05pm	Yann Pouillon Simune Atomistics, Donostia-San Sebastián, Spain	Building and installing ABINIT: a matter of collaborations
Break - 4:10pm - 5:00pm
Scientific presentations - 5:00pm - 7:10pm (CET) - Conference room Topic: Electrons and Exchange-Correlation - Chair: François Jollet
5:00pm - 5:25pm	Charles Paillard Centrale-Supélec, Saclay, France	Constrained DFT to mimic thermalized photo-excited carriers
5:30pm - 5:45pm	Marc Torrent CEA-Bruyères-le-Châtel, France	New features related to the exchange and correlation functionals in ABINIT
5:50pm - 6:05pm	Natalie Holzwarth Wake Forest Univ., Winston-Salem, USA	Updates to the atomic dataset generator program ATOMPAW
6:10pm - 6:25pm	Bogdan Guster UC Louvain, Belgium	Coulomb cut-off methods in ABINIT ground-state calculations
6:30pm - 6:45pm	Camilo Espejo Bogota University, Colombia	Are plane-waves basis packages able to predict the correct long range behavior of the local kinetic energy per particle?
6:50pm - 7:05pm	Benoît van Troeye IMEC, Louvain-la-Neuve, Belgium	First-principles calculations as a backbone for the development of semiconductor technologies

Workshop program - Wednesday, June 2, 2021

Scientific presentations - 2:00pm - 3:10pm (CET) - Conference room Topic: Artificial intelligence & Machine learning - Chair: Gian-Marco Rignanese
2:00pm - 2:25pm	Artem Oganov Skolkovo Institute of Sc. and Tech., Moscow, Russia	(Co)evolutionary methods for predicting exotic compounds and materials with optimal properties
2:30pm - 2:45pm	Jean-Baptiste Charraud CEA-Bruyères-le-Châtel, France	Ab initio and Machine Learning Driven research of Superhydrides
2:50pm - 3:05pm	Aloïs Castellano CEA-Bruyères-le-Châtel, France	Accelerating the computation of finite-temperature properties with Machine-Learning Assisted Canonical Sampling
Scientific presentations - 3:10pm - 4:00pm (CET) - Conference room Topic: Magnetism - Chair: Gian-Marco Rignanese
3:10pm - 3:35pm	Josef Zwanziger Dalhousie Univ., Halifax, Canada	Orbital magnetism in the projector augmented-wave formalism
3:40pm - 3:55pm	Alireza Sasani Liège University, Belgium	Ultrafast magnetic phase transition in DyFeO₃
Break - 4:00pm - 4:50pm
Scientific presentations - 4:50pm - 6:10pm (CET) - Conference room Topic: Second principles - Chair: Eric Bousquet
4:50pm - 5:35pm	Marcus Schmitt, Jordan Bieder, Louis Bastogne Liège University, Belgium	Multibinit lattice part: from ab-initio data to predictive lattice potentials
5:40pm - 6:05pm	He Xu ICN2, Barcelona, Spain	Developments of second principle spin models and lattice-electron models
Scientific presentations - 6:10pm - 7:10pm (CET) - Conference room Topic: Electronic excitations - Chair: Eric Bousquet
6:10pm - 6:25pm	Nils Brouwer European XFEL, Hamburg, Germany	Calculating X-ray absorption spectra in ABINIT including spin-orbit effects
6:30pm - 6:45pm	Julien Bouquiaux UC Louvain, Belgium	Automating ΔSCF computations of point defects using AbiPy workflows
6:50pm - 7:05pm	Fabien Bruneval CEA - Saclay, France	GW1RDM: the one-body reduced density-matrix from the GW approximation in ABINIT

Workshop program - Thursday, June 3, 2021

Scientific presentations - 2:00pm - 3:40pm (CET) - Conference room Topic: Density-Functional Perturbation Theory - Chair: Jelena Sjakste
2:00pm - 2:25pm	Miquel Royo ICMAB-CSIC, Barcelona, Spain	Calculating the flexoelectric tensor with ABINIT
2:30pm - 2:55pm	Massimiliano Stengel ICMAB-CSIC, Barcelona, Spain	Long-range dielectric screening and interatomic force constants in two dimensions
3:00pm - 3:15pm	Matthieu Verstraete Liège University, Belgium	Memory parallelization of DFPT in ABINIT
3:20pm - 3:35pm	Daniel Tanner Liège University, Belgium	On the calculation of electrostriction by DFT
Break - 3:40pm - 4:30pm
Scientific presentations - 4:30pm - 6:00pm (CET) - Conference room Topic: Electron-Phonon - 1 - Chair: Massimiliano Stengel
4:30pm - 4:55pm	Jelena Sjakste Ecole Polytechnique, Palaiseau, France	Ultrafast dynamics of photoexcited carriers in bulk semiconductors and in accumulation layer: energy loss rate and screening effects
5:00pm - 5:15pm	Bin Xu Soochow University, Suzhou, China	Thermoelectric properties of elemental metals from first principles
5:20pm - 5:35pm	Matteo Giantomassi UC Louvain, Belgium	Phonon-limited transport properties with ABINIT
5:40pm - 5:55pm	Guillaume Brunin UC Louvain, Belgium	Electron-phonon beyond Fröhlich: dynamical quadrupoles in polar and covalent solids
Break - 6:00pm - 6:30pm
Scientific presentations - 6:30pm - 7:30pm (CET) - Conference room Topic: Electron-Phonon - 2 - Chair: Massimiliano Stengel
6:30pm - 6:45pm	Olivier Nadeau Université du Québec, Trois-Rivières, Canada	Phonon-limited conductivity in 2D and 3D metals
6:50pm - 7:05pm	Joao Carlos Abreu Liège University, Belgium	Absorption spectrum calculations using cumulant expansion in electron-phonon interactions
7:10pm - 7:25pm	Véronique Brousseau-Couture Université de Montréal, Canada	Influence of spin-orbit coupling interaction on the electron-phonon renormalized electronic energy levels in polar materials

Scientific presentations - 2:20pm - 3:50pm (CET) - Conference room Topic: Correlations - Chair: Fabien Bruneval
2:20pm - 2:45pm	Claudia Filippi Univ. of Twente, Enschede, The Netherlands	Software strategy and goals of the Center of Excellence TREX: targeting real chemical accuracy at the EXascale
2:50pm - 3:05pm	Bernard Amadon CEA-Bruyères-le-Châtel, France	DFT+DMFT implementation in ABINIT: update on implementations and applications
3:10pm - 3:25pm	Robinson Outerovitch CEA-Bruyères-le-Châtel, France	Generalization of the cRPA scheme: implementation and use. Role of interactions on oxides p orbitals
3:30pm - 3:45pm	Grégory Geneste CEA-Bruyères-le-Châtel, France	Simulation of small polarons using ABINIT and functionalities related to correlated electrons
Break - 3:50pm - 5:00pm
Discussion - 5:00pm - 7:00pm (CET) - Discussion room Chair: Philippe Ghosez
	Group discussions At 6:30pm: group picture	6 topics: Improvement of code quality Management of collaborative development Interaction with satellite packages Interaction with other codes Promotion of ABINIT Porting ABINIT to the exascale
Break - 7:00pm - 8:30pm
Discussion - 8:30pm - 10:00pm (CET) - Discussion room Chair: Xavier Gonze
	Full group discussion	ABINIT v9 and beyond

Scientific presentations - 2:00pm - 3:10pm (CET) - Conference room Topic: Exploration of potential energy surfaces - Chair: Grégory Geneste
2:00pm - 2:25pm	Layla Martin-Samos CNR-IOM (Democritos), Trieste, Italy	pART a plugin for MEP exploration as a versatile alternative to string approaches
2:30pm - 2:45pm	François Bottin CEA-Bruyères-le-Châtel, France	aTDEP: Lattice dynamics including anharmonicity
2:50pm - 3:05pm	Augustin Blanchet CEA-Bruyères-le-Châtel, France	Extended-DFT model for high temperatures simulations in ABINIT and applications to warm dense aluminum and boron
Break - 3:10pm - 4:00pm
Discussion - 4:00pm - 5:30pm (CET) - Discussion room Chair: Michel Coté
	Full group discussion	User interaction
Discussion - 5:30pm - 6:00pm (CET) - Discussion room
	Final discussion - Farewell

Program and speakers

Workshop program - Overview

Workshop program - Monday, May 31, 2021

Workshop program - Tuesday, June 1, 2021

Workshop program - Wednesday, June 2, 2021

Workshop program - Thursday, June 3, 2021

Workshop program - Friday, June 4, 2021