MARVEL site visit 2023

All the research groups will be involved on the first day. 

The second day will require only the presence of the Executive Committee, Management, and the PIs involved in the structural activities (KTT, Equal Opportunities, Education, Communication).

Program — March 28

09:00 — Arrival and registration

09:20 — The MARVEL NCCR and an overview of Phase 3 Nicola Marzari (MARVEL Director, EPFL)

09:40  — Pillar 1 | Design and discovery of novel materials

• Bill Curtin (EPFL): Pillar 1 overview
• Anirudh Raju Natarajan (EPFL): Thermodynamics of multicomponent refractory alloys from first-principles
• Miriam Pougin (EPFL): Towards net zero: development of a computational infrastructure for tailor-made carbon capture solutions

10:25 — Pillar 2 | Machine learning platform for molecules and materials

• Michele Ceriotti + Clémence Corminboeuf (EPFL): Pillar 2 overview
• Joseph W. Abbott + Ksenia Briling (EPFL) [joint talk]:
  M-Stack: a physics-based machine learning platform for molecules and materials

11:10 — Coffee break

11:35 — Advanced simulation methods

• Mathieu Luisier (ETHZ): Project overview
• Michael Schüler(PSI): From electronic structure to fingerprints in photon-based spectroscopies
• Guido Gandus (ETHZ): Ab initio quantum transport
  simulations of defective devices based on 2-D materials via a projected-GW approach

12:20 — Agility+ projects

• Ana Akrap (UniFR): Magnetism and band structure of EuCd₂As₂
• Emiliana Fabbri(PSI): Unveiling the evolution of Ni- and
  Co-MOF-74 into highly OER-active catalysts by operando characterizations

13:00 — Lunch & Poster session

15:00 — Pillar 3 | Digital infrastructure of open simulations and data

• Giovanni Pizzi (PSI): Pillar 3 overview
• Marnik Bercx (EPFL): Pushing materials discovery to the exascale
• Simon Pintarelli (CSCS): Direct wave-function optimization in SIRIUS

15:45 — Pillar 4 | Long-term integration in the Swiss scientific landscape

• Nicola Marzari (EPFL): Pillar 4 overview
• Michele Kotiuga (EPFL): What can theory do for you?
  Revealing hidden orders with symmetry-based methods
• Aliaksandr Yakutovich (Empa): Organising computational research with AiiDAlab: more time left for thinking

16:30 — Leveraging quantum computers and algorithms for materials discovery

• Giuseppe Carleo (EPFL): Project overview
• Stefano Barison (EPFL): A variational quantum-classical
  ansatz to study quantum systems
• Stefano Battaglia (UZH): Periodic quantum-classical hybrid embedding

17:15    Apero