MARVEL Review and Retreat 2020

The access information will be communicated to the MARVEL community. If you are not a MARVEL member and wish to attend, you are very welcome to do so: please contact us.

Schedule

Thursday, September 10

 14:00 — Welcome & introduction (Nicola Marzari)

 14:15 — D&D1: Organic Crystals

• The role of thermal and quantum fluctuations on the stability of molecular materials (Venkat Kapil)
• Efficient representations of local and non-local interactions for atomistic machine learning (Jigyasa Nigam)
• Electron-density learning for (bio)molecules and materials (Alberto Fabrizio)
  

14:40 — D&D2: Metal Alloys

• Machine learning for metallurgy: Al-Cu alloys (Daniel Marchand)
• Machine learning for Al-Mg-Si: precipitation, clustering and vacancy traps (Abhinav Jain)
• Librascal: fast, flexible computation of representations to accelerate atomistic machine learning simulations (Max Veit)

15:05 — Break

15:20 — D&D3: Low Dimensional Materials

• Ab initio modeling of thermal transport through van der Waals materials (Sara Fiore)
• Subdiagonalization method for efficient post-DFT calculations (Guido Gandus)
• High-throughput discovery of new low dimensional materials, focus on 2d-superconductors (Davide Campi)

15:45 — D&D4: Nanoporous Materials

• Efficient ab-initio X-ray photoelectron spectroscopy method for large molecular systems (Augustin Bussy)
• Unraveling the synergy between metal-organic frameworks and co-catalysts in photocatalytic water splitting (Stefano Falletta)
• Charge separation and charge carrier mobility in photocatalytic metal-organic frameworks (Maria Fumanal)

16:10 — D&D5: Correlated Oxides

• Normal state of Nd_1−xSr_xNiO₂ from self-consistent GW+EDMFT (Francesco Petocchi)
• RNiO₃ (R = rare earth) perovskites at the TMIT --> 0 K limit: correlation of structural and electronic properties (Maximilian Klein)
• Defect-induced ferroelectricity in complex oxides: new insights from self-consistent DFT+U (Chiara Ricca and Jaime Souto Casares)

16:45 — End

Friday, September 11

14:00 — Welcome

14:05 — D&D6: Topological Materials

• Flat bands and Landau levels of twisted double bilayer graphene (Quansheng Wu)
• Topological Euler class in Weyl semimetal ZrTe (Tomáš Bzdušek)
• Photoemission spectroscopy investigation of kagome magnet Fe₃Sn₂ (Sandy Ekahana)

14:30 — Inc1: Solid-State Ionics

• Computational discovery of solid-state ionic conductors (Giuliana Materzanini)
• Experimental validation of oxide-based lithium ion conductors (Elisa Gilardi)
• Ongoing evaluations of potential solid-state electrolytes (Steven David Lacey)

14:55 — Inc2: Machine Learning

• Uniqueness tests for atomistic representations (Miriam Stuke)
• A generative network for sampling molecules with desired properties (Mario Wieser)
• The QML code: a Python framework for machine learning in chemical compound space (Anders Christensen)

15:20 — Break

15:40 — OSP: Open Science Platform 

• Automated and robust DFT calculations for everyone with AiiDA lab (Carl S. Adorf)
• FAIR sharing and long-term storage with the Materials Cloud Archive (Valeria Granata)
• Band structures from Koopmans-compliant spectral functionals: an open-source periodic-boundary implementation (Nicola Colonna)
  

16:05 — HPC and Future Architectures

• SIRIUS a domain specific library for PW DFT (Anton Kozhevnikov)
• Robust wavefunction optimization for high throughput (Simon Pintarelli)
• Communication optimal matrix multiplication for RPA calculations (Marko Kabic)

16:30 — End