SporTran: A code to estimate transport coefficients from the cepstral analysis of (multivariate) current time series

L Ercole and R Bertossa and S Bisacchi and S Baroni, COMPUTER PHYSICS COMMUNICATIONS, 280, 108470 (2022).

DOI: 10.1016/j.cpc.2022.108470

SporTran is a Python utility designed to estimate generic transport coefficients in extended systems, based on the Green-Kubo theory of linear response and the recently introduced cepstral analysis of the current time series generated by molecular dynamics simulations. SporTran can be applied to univariate as well as multivariate time series. Cepstral analysis requires minimum discretion from the user, in that it weakly depends on two parameters, one of which is automatically estimated by a statistical model-selection criterion that univocally determines the resulting accuracy. In order to facilitate the optimal refinement of these parameters, SporTran features an easy-to-use graphical user interface. A command-line interface and a Python API, easy to embed in complex data-analysis workflows, are also provided. (C) 2022 Elsevier B.V. All rights reserved.

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