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DTSTART:20160919T113000
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URL:https://murmitoyen.com/events/vanille/udem/detail/707872-electron-phono
 n-coupling-beyond-semilocal-density-functional-theory-bartemou-monserrat-r
 utgers-university
LOCATION:Université de Montréal - Pavillon J.-Armand-Bombardier\, 5155\, 
 chemin de la rampe \, Montréal\, QC\, Canada\, H3T 2B2
SUMMARY:Electron-phonon coupling beyond semilocal density functional theory
  - Bartemou Monserrat (Rutgers University)
DESCRIPTION:Bartemou Monserrat\, Theoretical Condensed Matter Physics Depa
 rtment of Physics and Astronomy Rutgers University
\n 
\nRésumé: 
\nE
 lectron-phonon coupling is ubiquitous in condensed matter\, from supercond
 uctivity to thermal and electronic transport. First-principles calculation
 s of electron-phonon coupling have almost exclusively been based on semilo
 cal density functional theory\, but recent work has shown that electronic 
 correlation can significantly modify the strength of electron-phonon coupl
 ing in a range of materials. Unfortunately\, the computational expense of 
 going beyond semilocal density functional theory places severe limits to t
 he calculation of electron-phonon coupling in this regime.
\n 
\nIn this 
 talk\, I will present some recent developments that significantly reduce t
 he computational expense of the calculation of electron-phonon coupling us
 ing finite differences [1\,2]. Using these methods\, it becomes feasible t
 o include effects such as electronic correlation or the spin-orbit interac
 tion in the calculation of electron-phonon coupling. I will describe some 
 applications\, such as the effects of using the GW approximation to calcul
 ate the temperature dependence of the band structure of standard semicondu
 ctors [3] and the prediction of temperature-induced topological phase tran
 sitions in topological insulators [4].
\n 
\n[1] Lloyd-Williams and Monse
 rrat\, Phys. Rev. B 92\, 184301 (2015)
\n[2] Monserrat\, Phys. Rev. B 93\,
  014302 (2016)
\n[3] Monserrat\, Phys. Rev. B 93\, 100301(R) (2016)
\n[4] 
 Monserrat and Vanderbilt\, arXiv:1608.00584 [cond-mat.mtrl-sci]
\n 
\nPou
 r de plus amples informations au sujet des activités du Dr Monserrat\, vo
 us pouvez consulter sa page web ici.
\nCette conférence est présentée p
 ar le RQMP Versant Nord du Département de physique de l'Université de Mo
 ntréal et le Département de génie physique de Polytechnique Montréal.
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