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Publications associées (5)

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

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 ...

ELSEVIER2022

A bridge between trust and control: computational workflows meet automated battery cycling

Nicola Marzari, Corsin Battaglia, Giovanni Pizzi, Sebastiaan Philippe Huber, Francisco Fernando Ramirez, Loris Ercole

Compliance with good research data management practices means trust in the integrity of the data, and it is achievable by full control of the data gathering process. In this work, we demonstrate tooling which bridges these two aspects, and illustrate its u ...

Royal Society of Chemistry2024

Accurate thermal conductivities from optimally short molecular dynamics simulations

Aris Marcolongo, Loris Ercole

The evaluation of transport coefficients in extended systems, such as thermal conductivity or shear viscosity, is known to require impractically long simulations, thus calling for a paradigm shift that would allow to deploy state-of-the-art quantum simulat ...

Nature Research2017

Theory and Numerical Simulation of Heat Transport in Multicomponent Systems

Federico Grasselli, Loris Ercole

The thermal conductivity of classical multicomponent fluids is seemingly affected by the intrinsic arbitrariness in the definition of the atomic energies, and it is ill conditioned numerically, when evaluated from the Green-Kubo theory of linear response. ...

AMER PHYSICAL SOC2019

Gauge Invariance of Thermal Transport Coefficients

Aris Marcolongo, Paolo Umari, Loris Ercole

Thermal transport coefficients are independent of the specific microscopic expression for the energy density and current from which they can be derived through the Green-Kubo formula. We discuss this independence in terms of a kind of gauge invariance resu ...

Springer/Plenum Publishers2016