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SUMMARY:Exploring charge density waves in twisted bilayer NbSe2 with machi
 ne learning - Dr Zac Goodwin (Oxford)
DTSTART:20250604T100000Z
DTEND:20250604T110000Z
UID:TALK232747@talks.cam.ac.uk
CONTACT:Bo Peng
DESCRIPTION:This is a joint seminar with the LJC.\n\nNiobium diselenide ha
 s garnered significant attention over the past few decades because of  the
  coexis tence of superconductivity and charge density waves (CDWs)\, obser
 vable down to the monolayer limit. Introducing relative twist angles betwe
 en monolayers\, in the field of twistronics\, offers a new variable to tun
 e these systems\, yet a fundamental question remains: do CDWs persist in m
 oiré structures\, and how are they altered compared to the pristine monol
 ayer/bilayer? Traditional first-principles methods face limitations due to
  the computational resources required for long-wavelength moiré patterns\
 ; for instance\, a 1-degree twist angle necessitates modeling over 10\,000
  atoms\, making simulations impractical. This study employs first-principl
 es data to develop machine learning interatomic potentials with the Allegr
 o architecture\, enabling scalable and accurate simulations. We investigat
 e the formation and evolution of CDW order in monolayers and twisted bilay
 ers\, validating our results against density functional theory calculation
 s with minimal errors in energy and forces. Beyond niobium diselenide\, ou
 r goal is to establish a protocol for studying CDWs in two-dimensional sys
 tems. We outline strategies for producing training data and perform a deta
 iled hyperparameter scan to identify key aspects for studying these system
 s [1].\n\n# Norma Rivano et al. arXiv.2504.13675 2025
LOCATION:Seminar Room 3\, RDC
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