Loris Ercole

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Publications associées (5)

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

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

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

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

Loris Ercole

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

Theory and Numerical Simulation of Heat Transport in Multicomponent Systems

Loris Ercole, Federico Grasselli

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

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

Gauge Invariance of Thermal Transport Coefficients

Paolo Umari, Aris Marcolongo, 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

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