Gian-Marco Rignanese

[Matt @mmoderwell]

🔮 New crystal structure generation approach!

@ppdebreuck and @gmrigna have come up with simple yet elegant method that tokenizes crystal structures using a compact Wyckoff representation.

The model shows promise in not only discovering novel crystals, but also novel prototypes like the never-before-seen cubic A2B6C7.

Try it yourself: https://t.co/Rs4ItLCQMy. Hopeful to have it on Ouro soon.

[CECAM @cecamEvents]

We are already on Day 3 of the Flagship school "Automated ab initio workflows with Jobflow and Atomate2" in CECAM-HQ - @EPFL_en
@gmrigna has started today's program with a lecture on "Other DFT codes in Atomate2"
➡️ https://t.co/MHFvKWQjcV

[Jérôme LONG @jeromelong_um]

Notre projet MISTRAL visant à développer les matériaux ferroélectriques moléculaires, est financé par #France2030 #PEPRDIADEM @AgenceRecherche .
Consortium @icgm, @icmcb, #GREMAN, @gmrigna.
@umontpellier @CNRS @CEA_Officiel @CNRSchimie @InstUnivFr
👉https://t.co/rAEKm98hW9

[Hautier research group @hautiergroup]

Non-linear optics is going high-throughput: A database of DFPT computed second-harmonic generation tensors https://t.co/4CmKhAJV99 work with @gmrigna

[Matthew Evans / @[email protected] @funroll_loops]

Our paper on the latest OPTIMADE developments is now in print in @digital_rsc (https://t.co/2q6oISXzGG), accompanying the latest version of the specification (changelog: https://t.co/zpyP8h8sFc) [1/2]

[CECAM @cecamEvents]

The workshop "Open Databases Integration for Materials Design" returns to CECAM-HQ (& online) this week!
The @optimade_ consortium was first established to create a comprehensive #API capable of accessing all #materials #databases, to address the issue of scattered databases.

[Hautier research group @hautiergroup]

Check our new paper: using high-throughput computational screening to identify a new promising spin quantum defect in WS2 (Co on sulfur) that was realized experimentally by STM manipulation @NatureComms https://t.co/icATYy9Gvo

[Hautier research group @hautiergroup]

@NatureComms with Alex Weber-Bargioni, @sineatrix, Archana Raja, @gmrigna, Mauricio Terrones, David Strubbe and many others!!! @doescience

[Hautier research group @hautiergroup]

New insight into the defects in a very established material: Native point defects in HgCdTe infrared detector material: Identifying deep centers from first principles https://t.co/WITwwkVXUs @AIP_Publishing

[Sergio Posada Pérez @SergioPosadaPz]

Transition énergétique : un chercheur de l’UCLouvain découvre un matériau inédit pour stocker l’hydrogène https://t.co/w6d1XauLlv

[Gian-Marco Rignanese @gmrigna]

#Matgenix is proud to be featured in a user story by #LUMI supercomputer: https://t.co/2su0GtMbQ2

[Hautier research group @hautiergroup]

Collaboration with @KovnirLab @dpfenning @gmrigna @AndriyZakutayev Ismaila Dabo, Sage Bauers, Jifeng Liu, Obadiah Reid and many talented students and postdocs!

[Hautier research group @hautiergroup]

Discovery of the Zintl-phosphide BaCd2P2 as a long carrier lifetime and stable solar absorber https://t.co/9NOXXmsqbv A real example of theory-led materials design: high-throughput computing to identify a new PV material that is made and show long carrier lifetime. @Joule_CP

[Hautier research group @hautiergroup]

Congrats to Romain Claes who successfully defended his PhD thesis!

[Gian-Marco Rignanese @gmrigna]

Check out our latest work relying on Machine Learning to accelerate the discovery of electrides #materialsscience #mlchem #compchem https://t.co/1HraO2unMH

[Hautier research group @hautiergroup]

Phonon databases can be used to discover "hidden" non-centrosymmetric materials. Joint theory-experiment work with @gmrigna and our colleagues from Penn State: Venkat Gopalan and Zhiqiang Mao #OSA_OMEx https://t.co/9ELjx1LG2I

[Hautier research group @hautiergroup]

Very exciting results on a new solar absorber candidate found through high-throughput screening: BaCd2P2. Amazing team work combining theory and experiment (with some promising experimental lifetimes!) https://t.co/sHhwBQREfn

[Mauricio Rodríguez-Mayorga @mau_rod_may]

https://t.co/AefUdvdEsY ABINIT School 2024
Towards ab initio simulations on exascale supercomputers Bruyères-le-Châtel, Jan. 29 – Feb. 2 2024