Invariance principles in the theory and computation of transport coefficients
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{
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"created": "2021-05-14T12:46:32.515298+00:00",
"metadata": {
"doi": "10.24435/materialscloud:rp-cd",
"status": "published",
"title": "Invariance principles in the theory and computation of transport coefficients",
"mcid": "2021.112",
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"owner": 145,
"_oai": {
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"keywords": [
"transport",
"molecular dynamics",
"Green-Kubo",
"MaX",
"SNSF",
"Marie Curie Fellowship"
],
"conceptrecid": "854",
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"references": [
{
"type": "Preprint",
"url": "https://arxiv.org/abs/2105.02137",
"comment": "Preprint where the data is discussed",
"citation": "F. Grasselli, S. Baroni, arXiv:2105.02137 [cond-mat.stat-mech] (2021)"
},
{
"type": "Journal reference",
"doi": "10.1140/epjb/s10051-021-00152-5",
"comment": "Regular article where the data is discussed",
"citation": "F. Grasselli, S. Baroni, The European Physical Journal B, in press (2021)"
}
],
"publication_date": "Jul 19, 2021, 10:46:40",
"license": "Creative Commons Attribution 4.0 International",
"id": "855",
"description": "In this work we elaborate on 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). 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. In this record we collect the time series of the ab initio charge flux for a simulation of molten potassium chloride, together with the Jupyter Notebooks we employed to analyse the data and produce the figures in the related article.",
"version": 1,
"contributors": [
{
"email": "federico.grasselli@epfl.ch",
"affiliations": [
"Laboratory of Computational Science and Modelling (COSMO), IMX, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland"
],
"familyname": "Grasselli",
"givennames": "Federico"
},
{
"email": "baroni@sissa.it",
"affiliations": [
"SISSA - Scuola Internazionale Superiore di Studi Avanzati, via Bonomea 265, 34136 Trieste, Italy",
"CNR - Istituto Officina dei Materiali @ SISSA, Trieste 34136, Italy"
],
"familyname": "Baroni",
"givennames": "Stefano"
}
],
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"updated": "2021-07-19T08:46:40.288748+00:00"
}