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

Abstract

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 determine 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.

arXiv comment11 pages, 3 figures

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Cited by in corpus (5)

• Viscosity in water from first-principles and deep-neural-network simulations
• Temperature- and vacancy-concentration-dependence of heat transport in Li${}_3$ClO from multi-method numerical simulations
• Invariance principles in the theory and computation of transport coefficients
• Investigating finite-size effects in molecular dynamics simulations of ion diffusion, heat transport, and thermal motion in superionic materials
• Topology, oxidation states, and charge transport in ionic conductors