Publication date: Jul 19, 2021
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.
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File name | Size | Description |
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Cepstral.ipynb
MD5md5:0e701d8fa74345e857f9c137e1110ab3
|
49.7 KiB | Jupyter Notebook where the behaviour of cepstral analysis vs the number of retained cepstral coefficients is studied. |
AnalysisPlot.ipynb
MD5md5:e1ce1cbdd6f5f59ef892be4cb4f1330b
|
187.6 KiB | Jupyter Notebook where the Green-Kubo and Helfand-Einstein formulas are analysed to produce the plots displayed in the reference article. |
GKHE_quant_40B.dat
MD5md5:d1939faec46e1e5d2cfada808cdfd42c
|
16.9 KiB | Data file of Green-Kubo and Helfand-Einstein integrals of the autocorrelation function of the charge flux obtained from Born effective charge tensors. 40-block analysis. |
GKHE_quant_120B.dat
MD5md5:be2ede71d59762d1753bfb64cbad400c
|
5.8 KiB | Data file of Green-Kubo and Helfand-Einstein integrals of the autocorrelation function of the charge flux obtained from Born effective charge tensors. 120-block analysis. |
GKHE_class_40B.dat
MD5md5:b06e48cd2eb1a1d287abd53ab41fcf37
|
16.9 KiB | Data file of Green-Kubo and Helfand-Einstein integrals of the autocorrelation function of the charge flux obtained from oxidation numbers. 40-block analysis. |
GKHE_class_120B.dat
MD5md5:46b5c192782f91f331851687af2003d1
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5.7 KiB | Data file of Green-Kubo and Helfand-Einstein integrals of the autocorrelation function of the charge flux obtained from oxidation numbers. 120-block analysis. |
GKHE_diff_40B.dat
MD5md5:2135a1e077b4ceef41754c5ea73ec0db
|
17.5 KiB | Data file of Green-Kubo and Helfand-Einstein integrals of the autocorrelation function of the charge flux difference. 40-block analysis. |
GKHE_diff_120B.dat
MD5md5:90ecd240986d55ed4010cd617f310195
|
5.9 KiB | Data file of Green-Kubo and Helfand-Einstein integrals of the autocorrelation function of the charge flux difference. 120-block analysis. |
elclass.dat
MD5md5:abbb76a8bf1f8e6f859f80517454fb57
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448.0 KiB | Data file of the time series of the charge flux obtained from oxidation numbers. |
elquant.dat
MD5md5:1b9e5c986bd05532329763f023db09e8
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448.0 KiB | Data file of the time series of the charge flux obtained from Born effective charge tensors. |
diff.dat
MD5md5:244a62a3ef0d42e0588a69a94090dc99
|
448.2 KiB | Data file of the time series of the difference between the mentioned charge fluxes. |
README.txt
MD5md5:485a9d35d96cb4d53ccd61f593bcddcf
|
1.7 KiB | Readme containing a more extensive description of the data as well as references to the code employed to perform the analysis. |
2021.112 (version v1) [This version] | Jul 19, 2021 | DOI10.24435/materialscloud:rp-cd |