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SUMMARY:A novel framework for electron and phonon transport predictions fr
 om first-principles  - Jenny Coulter (Harvard)
DTSTART:20230510T140000Z
DTEND:20230510T150000Z
UID:TALK199462@talks.cam.ac.uk
CONTACT:Bo Peng
DESCRIPTION:The theoretical prediction of electrical and thermal transport
  properties of materials relies on an accurate description of electrons\, 
 phonons\, and their interactions. While first-principles methods based on 
 density functional theory can describe these material-specific quasipartic
 le properties and couplings\, using this information to comprehensively ca
 lculate transport coefficients remains challenging. To address this\, we d
 eveloped Phoebe\, a first-principles code which utilizes electron-phonon a
 nd phonon-phonon interactions to predict the transport properties of mater
 ials by solving the Boltzmann transport equation (BTE) using a full scatte
 ring matrix formalism.\n   \nUsing this new framework\, we are able to inv
 estigate a spectrum of phenomena ranging from the electrical\, thermal\, a
 nd thermoelectric properties of traditional materials to more exotic trans
 port effects. For example\, for both electron and phonons\, we can calcula
 te the Wigner formulation of transport or study hydrodynamic transport wit
 hin the relaxons formalism. Additionally\, we can study the impact of phon
 on-electron scattering on thermal conductivity\, and through a pipeline wi
 th machine-learned force field calculations\, can push the prediction of t
 hermal conductivity to systems with hundreds of atoms. I will close by dis
 cussing possible directions for further predictions in transport as well a
 s possible extensions to study other physical phenomena.
LOCATION:TCM Seminar Room
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