abidev2021@abinit.org
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ABIDEV'21 - All presentations
ABINIT Developer Workshop
May 31 - June 4, 2021
Welcome session
Marc Torrent
CEA-Bruyères-le-Châtel, France
Welcome
Xavier Gonze
UC Louvain, Belgium
Workshop introduction: 20 years of ABINIT development
Correlations
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
Bernard Amadon
CEA-Bruyères-le-Châtel, France
DFT+DMFT implementation in ABINIT: update on implementations and applications
Robinson Outerovitch
CEA-Bruyères-le-Châtel, France
Generalization of the cRPA scheme: implementation and use. Role of interactions on oxides p orbitals
Grégory Geneste
CEA-Bruyères-le-Châtel, France
Simulation of small polarons using ABINIT and functionalities related to correlated electrons
Software development
Kristian Thygesen
DTU, Lyngby, Denmark
Atomic Simulation Recipes for automated workflows: application to 2D materials
Matteo Giantomassi
UC Louvain, Belgium
The new features of AbiPy v0.9
Lucas Baguet
CEA-Bruyères-le-Châtel, France
Abinit performances for systems with many atoms: some analyses and perspectives
Aldo Romero
West Virginia Univ., Morgantown, USA
Interfacing electronic structure codes for band structure, Fermi surface and Elastic analysis
Jean-Michel Beuken
UC Louvain, Belgium
The ABINIT test farm and its evolution
Yann Pouillon
Simune Atomistics, Donostia-San Sebastián, Spain
Building and installing ABINIT: a matter of collaborations
Electrons and Exchange-Correlation
Charles Paillard
Centrale-Supélec, Saclay, France
Constrained DFT to mimic thermalized photo-excited carriers
Marc Torrent
CEA-Bruyères-le-Châtel, France
New features related to the exchange and correlation functionals in ABINIT
Natalie Holzwarth
Wake Forest Univ., Winston-Salem, USA
Updates to the atomic dataset generator program ATOMPAW
Bogdan Guster
UC Louvain, Belgium
Coulomb cut-off methods in ABINIT ground-state calculations
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?
Benoît van Troeye
IMEC, Louvain-la-Neuve, Belgium
First-principles calculations as a backbone for the development of semiconductor technologies
Artificial intelligence & Machine learning
Artem Oganov
Skolkovo Institute of Sc. and Tech., Moscow, Russia
(Co)evolutionary methods for predicting exotic compounds and materials with optimal properties
Jean-Baptiste Charraud
CEA-Bruyères-le-Châtel, France
Ab initio and Machine Learning Driven research of Superhydrides
Aloïs Castellano
CEA-Bruyères-le-Châtel, France
Accelerating the computation of finite-temperature properties with Machine-Learning Assisted Canonical Sampling
Magnetism
Josef Zwanziger
Dalhousie Univ., Halifax, Canada
Orbital magnetism in the projector augmented-wave formalism
Alireza Sasani
Liège University, Belgium
Ultrafast magnetic phase transition in DyFeO
3
Second principles
Marcus Schmitt, Jordan Bieder, Louis Bastogne
Liège University, Belgium
Multibinit lattice part: from ab-initio data to predictive lattice potentials
He Xu
ICN2, Barcelona, Spain
Developments of second principle spin models and lattice-electron models
Electronic excitations
Nils Brouwer
European XFEL, Hamburg, Germany
Calculating X-ray absorption spectra in ABINIT including spin-orbit effects
Julien Bouquiaux
UC Louvain, Belgium
Automating ΔSCF computations of point defects using AbiPy workflows
Fabien Bruneval
CEA - Saclay, France
GW1RDM: the one-body reduced density-matrix from the GW approximation in ABINIT
Density-Functional Perturbation Theory
Massimiliano Stengel
ICMAB-CSIC, Barcelona, Spain
Long-range dielectric screening and interatomic force constants in two dimensions
Miquel Royo
ICMAB-CSIC, Barcelona, Spain
Calculating the flexoelectric tensor with ABINIT
Matthieu Verstraete
Liège University, Belgium
Memory parallelization of DFPT in ABINIT
Daniel Tanner
Liège University, Belgium
On the calculation of electrostriction by DFT
Electron-phonon
Jelena Sjakste
Ecole Polytechnique, Palaiseau, France
Ultrafast dynamics of photoexcited carriers in bulk semiconductors and in accumulation layer: energy loss rate and screening effects
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Bin Xu
Soochow University, Suzhou, China
Thermoelectric properties of elemental metals from first principles
Matteo Giantomassi
UC Louvain, Belgium
Phonon-limited transport properties with ABINIT
Guillaume Brunin
UC Louvain, Belgium
Electron-phonon beyond Fröhlich: dynamical quadrupoles in polar and covalent solids
Olivier Nadeau
Université du Québec, Trois-Rivières, Canada
Phonon-limited conductivity in 2D and 3D metals
Joao Carlos Abreu
Liège University, Belgium
Absorption spectrum calculations using cumulant expansion in electron-phonon interactions
Véronique Brousseau-Couture
Université de Montréal, Canada
Influence of spin-orbit coupling interaction on the electron-phonon renormalized electronic energy levels in polar materials
Exploration of potential energy surfaces
Layla Martin-Samos
CNR-IOM (Democritos), Trieste, Italy
pART a plugin for MEP exploration as a versatile alternative to string approaches
François Bottin
CEA-Bruyères-le-Châtel, France
aTDEP: Lattice dynamics including anharmonicity
Augustin Blanchet
CEA-Bruyères-le-Châtel, France
Extended-DFT model for high temperatures simulations in ABINIT and applications to warm dense aluminum and boron
About
A recurring event
Committees
Sponsors
Program
All presentations (slides+video)
Program and speakers
Developers meet users
List of participants
Resources
Workshop connection info
Register
Abstract submission
Workshop registration
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