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Program
Every oral presentation is followed by some time for discussion, at least 5 minutes.
Invited talks are 25 minutes + 5 minutes discussion, while other contributed talks are 15 minutes + 5 minutes discussion.
Monday 8/6
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9:00-13:00 Self and/or collective initiation to AI for coding and documentation, for those who are already present in Sant Feliu. Also, preliminary discussions about AI. Possibly already start to work on ABINIT as exercise.
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11:00 Shuttle leaving from BCN airport to Hotel
13:00 LUNCH
Welcome and scientific appetizers
Chair: Michel Coté
- 14:30-14:35 Max Stengel - Workshop opening
- 14:35-14:45 Xavier Gonze - ABINIT project overview, introduction to the workshop (abstract)
- 14:50-15:05 Augustin Blanchet - Thermal exchange-correlation functionals (abstract)
- 15:10-15:25 Samuel Poncé - In search of the electron-phonon contribution to total energy (abstract)
- 15:30-15:45 Lorien McEnulty - The PseudoDojo web interface (abstract)
15:50 COFFEE BREAK
Optimisation, algorithms, HPC - LLM+RAG evaluation
Chair: Massimiliano Stengel
- 16:20-16:45 Alberto García (invited) - Perspectives on Siesta development within the MaX project (abstract)
- 16:50-17:05 Lucas Baguet - Abinit ground-state performances on CPUs (abstract)
- 17:10-17:25 Marc Torrent - ABINIT on GPU + Spectrum slicing algorithm (abstract)
- 17:30-17:45 Clementine Barat - Preconditioning Magnetic systems in ABINIT (abstract)
- 17:50-18:05 Aldo Romero - ABINIT Q&A — LLM & RAG Evaluation: Topic Classification, Prompting Strategies, and Agentic Retrieval (abstract)^M
18:10-19:30 Poster session - (List & abstracts)
19:30 DINNER
Tuesday 9/6
9:00-10:30 Discussions
Chair: Matthieu Verstraete
AI for coding, for documentation and input file generation).
Some experience sharing, by Matteo Giantomassi and He Xu (and others?).
10:30 COFFEE BREAK
Spin-phonon, magnetism
Chair: Matteo Calandra
- 11:00-11:25 Miquel Royo (invited) - Linear response of magnets from constrained DFPT (abstract)
- 11:30-11:45 Rubén Garcia Llorente - Magnon-phonon dynamics in the vdW magnet CrSBr from first principles (abstract)
- 11:50-12:05 Samare Rostami - Combined magnetic and structural transition state in first-principles calculations (abstract)
- 12:10-12:25 Le Shu - Generalized Bloch Theorem for Spin Spirals (abstract)
- 12:30-12:45 Josef Zwanziger - NMR Features: Relativistic Terms, Spin Couplings, Spatial Maps (abstract)
13:00 LUNCH
Spatial dispersion properties and DFPT
Chair: Matthieu Verstraete
- 14:00-14:25 Ivo Souza (invited) - Optical spatial dispersion via Wannier interpolation (abstract)
- 14:30-14:45 Asier Zabalo - Natural optical activity with SOC at transparent frequencies (abstract)
- 14:50-15:05 Chiara Fiorazzo - Vibrational natural optical activity in crystals (abstract)
- 15:10-15:35 Gustau Catalan (invited) - About flexoelectricity in conducting and/or polar materials preconceptions (abstract)
15:40 COFFEE BREAK
Electron-phonon
Chair: Ivo Souza
- 16:10-16:35 Matteo Calandra (invited) - Ultrafast Phase Transitions from the Femtosecond to the Picosecond Scale (abstract)
- 16:40-16:55 Vasili Vasilchenko - Variational approach to self-trapped polarons and hopping transport (abstract)
- 17:00-17:15 Matteo Giantomassi - Electron-phonon coupling using GW perturbation theory (abstract)
- 17:20-17:35 He Xu - To be defined (abstract)
- 17:40-17:55 Guillaume Allemand - Boltzmann Transport Equation for (magneto-) thermoelectric transport (abstract)
ABILOGIX - Forum
Chair: Philippe Ghosez
- 18:00-19:00 ABILOGIX presentation on gitlab migration: He Xu, Matteo Giantomassi and Xavier Gonze (slides).
- 19:00-19:15 Forum including renewal of moderators.
- 19:15-19:30 Election of a new developer representative to ABILOGIX.
19:30 DINNER
Wednesday 10/6
9:00-10:30 Hackathon(s)
Chair: Matthieu Verstraete, Marc Torrent
AI “exercises” with ABINIT
10:30 COFFEE BREAK
11:00-12:00 Feedback
Chair: Miquel Royo
About AI, for coding, for documentation and input file generation
12:00-13:00 Review previous hackathons
Chair: Marc Torrent
Discuss new hackathons (also beautifications ?)
13:00 LUNCH
High-throughput and code interfaces. - LLM+RAG evaluation.
Chair: Alberto Garcia
- 14:30-14:55 Claudia Draxl (invited) - Data quality assessment through benchmarking and ML (abstract)
- 15:00-15:15 Guglielmo Marchese - EPIq - A Wannier interpolator willing to interface with ABINIT (abstract)
- 15:20-15:35 Aldo Romero and Gian-Marco Rignanese - Analysis of the poll about LLM and RAG
15:40 COFFEE BREAK
Strong correlations and time-dependence
Chair: Fabien Bruneval
- 16:10-16:35 Emilio Artacho (invited) - Electron dynamics in solids - from electronic stopping to quantum kicks (abstract)
- 16:40-16:55 Fabien Brieuc - Advances regarding real-time TDDFT (abstract)
- 17:00-17:15 Frederic Gendron - DMFT in ABINIT: Recent advances and applications (abstract)
- 17:20-17:35 Mauricio Rodriguez - NOFT, an efficient approach for strongly-correlated systems (abstract)
- 17:40-17:55 Olivier Gingras - Strong correlations in ABINIT: Interface to triqs_modest (abstract)
18:00-19:30 Advisory board meeting (only for advisory board members)
19:30 DINNER
Thursday 11/6
Second principles and TDEP
Chair: Emilio Artacho
- 9:00-9:15 Gabriel Antonius - Recent developments in aTDEP (abstract)
- 9:20-9:35 Louis Bastogne - 2nd-Principles Models in MULTIBINIT: Availability and Applications (abstract)
- 9:40-9:55 Fernando Gomez - Time-dependent and spatially inhomogeneous electric fields in MULTIBINIT (abstract)
- 10:00-10:15 Romuald Béjaud - Machine Learning Assisted Sampling Package (abstract)
10:20 COFFEE BREAK
Many Body Perturbation Theory
Chair: Claudia Draxl
- 10:50-11:05 Hsiao-Yi Tsai - Cubic scaling spinor GW in real space and imaginary time (abstract)
- 11:10-11:25 James Boust - Relaxed core PAW / Finite-temperature GWR (abstract)
- 11:30-11:45 Christian Tantardini - Frequency-free dynamical-screening BSE (abstract)
11:50-12:20 Discussions
Continued about AI or beautifications)
12:20-12:30 Wrap up and final remarks
12:30 LUNCH (Note the unusual time - other lunches are at 13:00)
13:30 Shuttle leaving to Barcelona (Sants station around 15:45, airport around 16:15)