Non-perturbative self-consistent electron-phonon spectral functions and transport

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<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:creator>Lihm, Jae-Mo</dc:creator>
  <dc:creator>Poncé, Samuel</dc:creator>
  <dc:date>2025-03-19</dc:date>
  <dc:description>This file contains all the data, as well as the code necessary to reproduce the results of Jae-Mo Lihm and Samuel Ponce, "Non-perturbative self-consistent electron-phonon spectral functions and transport." Electron-phonon coupling often dominates the electron spectral functions and transport properties. However, studies of this effect in real materials have largely relied on perturbative one-shot methods due to the lack of a first-principles theoretical and computational framework. Here, we present a self-consistent theory and implementation for the non-perturbative calculations of spectral functions and conductivity due to electron-phonon coupling. Applying this method to monolayer InSe, we demonstrate that self-consistency qualitatively affects the spectral function and transport properties compared to state-of-the-art one-shot calculations and allow one to reconcile experimental angle-resolved photoemission experiments. The developed method can be widely applied to materials with dominant electron-phonon coupling at moderate computational cost.</dc:description>
  <dc:identifier>https://materialscloud-archive-failover.cineca.it/record/2025.45</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:k1-rt</dc:identifier>
  <dc:identifier>mcid:2025.45</dc:identifier>
  <dc:identifier>oai:materialscloud.org:2515</dc:identifier>
  <dc:language>en</dc:language>
  <dc:publisher>Materials Cloud</dc:publisher>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>electron-phonon coupling</dc:subject>
  <dc:subject>Wannier functions</dc:subject>
  <dc:subject>transport</dc:subject>
  <dc:subject>electronic structure</dc:subject>
  <dc:title>Non-perturbative self-consistent electron-phonon spectral functions and transport</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>