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Invariance principles in the theory and computation of transport coefficients

ABSTRACT: In this work, we elaborate on two recently discovered invariance principles, according to which transport coefficients are, to a large extent, independent of the microscopic definition of the densities and currents of the conserved quantities being transported (energy, momentum, mass, char...

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Autores principales: Grasselli, Federico, Baroni, Stefano
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer Berlin Heidelberg 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8550620/
https://www.ncbi.nlm.nih.gov/pubmed/34776779
http://dx.doi.org/10.1140/epjb/s10051-021-00152-5
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author Grasselli, Federico
Baroni, Stefano
author_facet Grasselli, Federico
Baroni, Stefano
author_sort Grasselli, Federico
collection PubMed
description ABSTRACT: In this work, we elaborate on two recently discovered invariance principles, according to which transport coefficients are, to a large extent, independent of the microscopic definition of the densities and currents of the conserved quantities being transported (energy, momentum, mass, charge). The first such principle, gauge invariance, allows one to define a quantum adiabatic energy current from density-functional theory, from which the heat conductivity can be uniquely defined and computed using equilibrium ab initio molecular dynamics. When combined with a novel topological definition of atomic oxidation states, gauge invariance also sheds new light onto the mechanisms of charge transport in ionic conductors. The second principle, convective invariance, allows one to extend the analysis to multi-component systems. These invariance principles can be combined with new spectral analysis methods for the current time series to be fed into the Green–Kubo formula to obtain accurate estimates of transport coefficients from relatively short molecular dynamics simulations. GRAPHIC ABSTRACT: [Image: see text]
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spelling pubmed-85506202021-11-10 Invariance principles in the theory and computation of transport coefficients Grasselli, Federico Baroni, Stefano Eur Phys J B Regular Article - Computational Methods ABSTRACT: In this work, we elaborate on two recently discovered invariance principles, according to which transport coefficients are, to a large extent, independent of the microscopic definition of the densities and currents of the conserved quantities being transported (energy, momentum, mass, charge). The first such principle, gauge invariance, allows one to define a quantum adiabatic energy current from density-functional theory, from which the heat conductivity can be uniquely defined and computed using equilibrium ab initio molecular dynamics. When combined with a novel topological definition of atomic oxidation states, gauge invariance also sheds new light onto the mechanisms of charge transport in ionic conductors. The second principle, convective invariance, allows one to extend the analysis to multi-component systems. These invariance principles can be combined with new spectral analysis methods for the current time series to be fed into the Green–Kubo formula to obtain accurate estimates of transport coefficients from relatively short molecular dynamics simulations. GRAPHIC ABSTRACT: [Image: see text] Springer Berlin Heidelberg 2021-08-03 2021 /pmc/articles/PMC8550620/ /pubmed/34776779 http://dx.doi.org/10.1140/epjb/s10051-021-00152-5 Text en © The Author(s) 2021 https://creativecommons.org/licenses/by/4.0/Open AccessThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) .
spellingShingle Regular Article - Computational Methods
Grasselli, Federico
Baroni, Stefano
Invariance principles in the theory and computation of transport coefficients
title Invariance principles in the theory and computation of transport coefficients
title_full Invariance principles in the theory and computation of transport coefficients
title_fullStr Invariance principles in the theory and computation of transport coefficients
title_full_unstemmed Invariance principles in the theory and computation of transport coefficients
title_short Invariance principles in the theory and computation of transport coefficients
title_sort invariance principles in the theory and computation of transport coefficients
topic Regular Article - Computational Methods
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8550620/
https://www.ncbi.nlm.nih.gov/pubmed/34776779
http://dx.doi.org/10.1140/epjb/s10051-021-00152-5
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