---
res:
  bibo_abstract:
  - This is the second part of a project on the foundations of first-principle calculations
    of the electron transport in crystals at finite temperatures, aiming at a predictive
    first-principles platform that combines ab-initio molecular dynamics (AIMD) and
    a finite-temperature Kubo-formula with dissipation for thermally disordered crystalline
    phases. The latter are encoded in an ergodic dynamical system (Ω,G,dP), where
    Ω is the configuration space of the atomic degrees of freedom, G is the space
    group acting on Ω and dP is the ergodic Gibbs measure relative to the G-action.
    We first demonstrate how to pass from the continuum Kohn–Sham theory to a discrete
    atomic-orbitals based formalism without breaking the covariance of the physical
    observables w.r.t. (Ω,G,dP). Then we show how to implement the Kubo-formula, investigate
    its self-averaging property and derive an optimal finite-volume approximation
    for it. We also describe a numerical innovation that made possible AIMD simulations
    with longer orbits and elaborate on the details of our simulations. Lastly, we
    present numerical results on the transport coefficients of crystal silicon at
    different temperatures.@eng
  bibo_authorlist:
  - foaf_Person:
      foaf_givenName: Thomas
      foaf_name: Kühne, Thomas
      foaf_surname: Kühne
      foaf_workInfoHomepage: http://www.librecat.org/personId=49079
  - foaf_Person:
      foaf_givenName: Julian Joachim
      foaf_name: Heske, Julian Joachim
      foaf_surname: Heske
      foaf_workInfoHomepage: http://www.librecat.org/personId=53238
  - foaf_Person:
      foaf_givenName: Emil
      foaf_name: Prodan, Emil
      foaf_surname: Prodan
  bibo_doi: https://doi.org/10.1016/j.aop.2020.168290
  bibo_volume: 421
  dct_date: 2020^xs_gYear
  dct_isPartOf:
  - http://id.crossref.org/issn/0003-4916
  dct_language: eng
  dct_title: 'Disordered crystals from first principles II: Transport coefficients@'
...