---
_id: '19680'
abstract:
- lang: eng
  text: 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.
author:
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
- first_name: Julian Joachim
  full_name: Heske, Julian Joachim
  id: '53238'
  last_name: Heske
- first_name: Emil
  full_name: Prodan, Emil
  last_name: Prodan
citation:
  ama: 'Kühne T, Heske JJ, Prodan E. Disordered crystals from first principles II:
    Transport coefficients. <i>Annals of Physics</i>. 2020;421:168290. doi:<a href="https://doi.org/10.1016/j.aop.2020.168290">https://doi.org/10.1016/j.aop.2020.168290</a>'
  apa: 'Kühne, T., Heske, J. J., &#38; Prodan, E. (2020). Disordered crystals from
    first principles II: Transport coefficients. <i>Annals of Physics</i>, <i>421</i>,
    168290. <a href="https://doi.org/10.1016/j.aop.2020.168290">https://doi.org/10.1016/j.aop.2020.168290</a>'
  bibtex: '@article{Kühne_Heske_Prodan_2020, title={Disordered crystals from first
    principles II: Transport coefficients}, volume={421}, DOI={<a href="https://doi.org/10.1016/j.aop.2020.168290">https://doi.org/10.1016/j.aop.2020.168290</a>},
    journal={Annals of Physics}, author={Kühne, Thomas and Heske, Julian Joachim and
    Prodan, Emil}, year={2020}, pages={168290} }'
  chicago: 'Kühne, Thomas, Julian Joachim Heske, and Emil Prodan. “Disordered Crystals
    from First Principles II: Transport Coefficients.” <i>Annals of Physics</i> 421
    (2020): 168290. <a href="https://doi.org/10.1016/j.aop.2020.168290">https://doi.org/10.1016/j.aop.2020.168290</a>.'
  ieee: 'T. Kühne, J. J. Heske, and E. Prodan, “Disordered crystals from first principles
    II: Transport coefficients,” <i>Annals of Physics</i>, vol. 421, p. 168290, 2020.'
  mla: 'Kühne, Thomas, et al. “Disordered Crystals from First Principles II: Transport
    Coefficients.” <i>Annals of Physics</i>, vol. 421, 2020, p. 168290, doi:<a href="https://doi.org/10.1016/j.aop.2020.168290">https://doi.org/10.1016/j.aop.2020.168290</a>.'
  short: T. Kühne, J.J. Heske, E. Prodan, Annals of Physics 421 (2020) 168290.
date_created: 2020-09-25T08:38:00Z
date_updated: 2022-01-06T06:54:10Z
department:
- _id: '304'
doi: https://doi.org/10.1016/j.aop.2020.168290
intvolume: '       421'
language:
- iso: eng
page: '168290'
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Annals of Physics
publication_identifier:
  issn:
  - 0003-4916
status: public
title: 'Disordered crystals from first principles II: Transport coefficients'
type: journal_article
user_id: '71692'
volume: 421
year: '2020'
...