Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume 280, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.cpc.2022.108470
Keywords
Molecular dynamics; Transport coefficients; Green Kubo; Linear response; Time series; Cepstral analysis
Funding
- EU [824143]
- Italian Ministry for University and Research (MUR), through the PRIN grant FERMAT [2017KFY7XF]
- Quantum ESPRESSO Foundation
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SporTran is a Python utility that estimates generic transport coefficients in extended systems based on the Green-Kubo theory and cepstral analysis. It can analyze both univariate and multivariate time series and provides a user-friendly graphical interface along with a command-line interface.
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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