72 citations · 185 across the 5 of their papers we have counts for
5 papers
SporTran: a code to estimate transport coefficients from the cepstral analysis of (multivariate) current time series
Loris Ercole, Riccardo Bertossa, Sebastiano Bisacchi +1
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…
Heat transport in liquid water from first-principles and deep-neural-network simulations
Davide Tisi, Linfeng Zhang, Riccardo Bertossa +3
We compute the thermal conductivity of water within linear response theory from equilibrium molecular dynamics simulations, by adopting two different approaches. In one, the potent…
QEHeat: An open-source energy flux calculator for the computation of heat-transport coefficients from first principles
Aris Marcolongo, Riccardo Bertossa, Davide Tisi +1
We give a detailed presentation of the theory and numerical implementation of an expression for the adiabatic energy flux in extended systems, derived from density-functional theor…
Theory and numerical simulation of heat transport in multi-component systems
Riccardo Bertossa, Federico Grasselli, Loris Ercole +1
The thermal conductivity of classical multi-component fluids is seemingly affected by the intrinsic arbitrariness in the definition of the atomic energies and it is ill-conditioned…
Heat transport in insulators from ab initio Green-Kubo theory
Stefano Baroni, Riccardo Bertossa, Loris Ercole +2
The Green-Kubo theory of thermal transport has long be considered incompatible with modern simulation methods based on electronic-structure theory, because it is based on such conc…