Publication

Title: KUTE: Green–Kubo Uncertainty-Based Transport Coefficient Estimator
Journal: Journal of Chemical Information and Modeling
Volume: 0
Pages: 0
NaFoMat Authors: Hadrián Montes Campos, Luis Miguel Varela Cabo, Trinidad Méndez Morales
Full Athorship: Martín Otero-Lema, Raúl Lois-Cuns, Miguel A Boado, Hadrián Montes-Campos, Trinidad Méndez-Morales, Luis M Varela
Year: 2025
Abstract:

An algorithm for the calculation of transport properties from molecular dynamics simulations, kute, is introduced. The method estimates the integrals from the Green–Kubo theorem, taking into account the uncertainties of the correlation functions in order to eliminate arbitrary cutoffs or external parameters whose values could alter the result. In this contribution, the performance of kute is tested against other popular methods for the case of a protic ionic liquid for a variety of transport properties. It is found that kute achieves the same degree of accuracy as the equivalent formulation of the Einstein relations while performing better than other methods to calculate transport properties using Green–Kubo methods.

DOI: https://doi.org/10.1021/acs.jcim.4c02219
Citation: Martín Otero-Lema et al 2025 J. Chem. Inf. Model. 0 0