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SUMMARY:High-performance predictions of electron and phonon transport from
  first-principles - Jennifer Coulter\, Harvard
DTSTART:20230123T143000Z
DTEND:20230123T150000Z
UID:TALK195973@talks.cam.ac.uk
CONTACT:Dr M. Simoncelli
DESCRIPTION:The theoretical prediction of electrical and thermal transport
  properties relies on an accurate description of the electrons\, phonons\,
  and their interactions. While first-principles methods based on density f
 unctional theory can often describe such material-specific quasiparticle p
 roperties\, using this information to calculate transport coefficients is 
 computationally demanding.\nTo address this challenge\, I present our rece
 ntly released software package\, Phoebe (https://mir-group.github.io/phoeb
 e/)\, which efficiently predicts electron and phonon transport by solving 
 the Boltzmann transport equation (BTE) from a full scattering matrix forma
 lism. Using this new framework\, we can predict a range of properties incl
 uding electrical\, thermal\, and thermoelectric effects using an extensive
  set of BTE solvers suited to the needs of different material systems. Add
 itionally\, we demonstrate that Phoebe achieves performance at scale throu
 gh MPI+OpenMP parallelization and GPU acceleration. In this talk\, I will 
 discuss the current functionality of Phoebe as well as future directions f
 or the package.
LOCATION:Zoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHpt
 UXlRSkppQT09
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