3 papers
physics.comp-ph2019
Gauge optimization of time series for thermal-transport simulations
Aris Marcolongo, Loris Ercole, Stefano Baroni
Thermal and other transport coefficients were recently shown to be largely independent of the microscopic representation of the energy (current) densities or, more generally, of th…
cond-mat.stat-mech2018
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…
cond-mat.stat-mech2018
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…