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SUMMARY:Quantum optimization for (quantum) atomic structures
DTSTART:20260415T130000Z
DTEND:20260415T140000Z
DTSTAMP:20260420T042500Z
UID:indico-event-18713@indico.psi.ch
CONTACT:matthias.krack@psi.ch
DESCRIPTION:Speakers: Alfredo Fiorentino (PSI)\n\nFinding the most stable 
 atomic structure is a central challenge in materials science\, chemistry\,
  and biology\, yet classical optimization methods often struggle when many
  competing configurations are present. We introduce a practical quantum-in
 spired optimization framework based on path-integral molecular dynamics fo
 r exploring complex energy landscapes. Unlike conventional approaches\, ou
 r method naturally incorporates quantum fluctuations and nuclear quantum e
 ffects at a computational cost comparable to a small number of classical s
 imulations.We demonstrate strong performance on benchmark cluster problems
 \, experimentally relevant crystal reconstructions\, and high-pressure hyd
 rides. Combined with machine-learning interatomic potentials\, this approa
 ch provides a scalable and physically grounded strategy for structure pred
 iction\, with potential applications in materials discovery under conditio
 ns where classical algorithms may fail.\n\nhttps://indico.psi.ch/event/187
 13/
LOCATION:OVGA/200
URL:https://indico.psi.ch/event/18713/
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