MARVEL Review and Retreat 2020

Sep 10, 2020, 14:00 until Sep 11, 2020, 16:30, Zoom

The seventh MARVEL Review and Retreat will take place on September 10-11, 2020 — in videoconferencing mode. The event will gather all MARVEL members, group leaders as well as postdocs and students. In order to keep it interesting for everyone, the usual general project presentations delivered by the project leaders will be replaced by sessions of 25 minutes per project which will include 3 short presentations per project given by junior scientists. The presentations, selected by the project leader, will cover 3 important results/breakthroughs of each project. The rest of the time will be devoted to Q&A and discussion. 

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.


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 Nd1−xSrxNiO2 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

Oleg Yazyev talk at MARVEL Review and Retreat, September 5, 2019.
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