71 citations · 217 across the 7 of their papers we have counts for
7 papers
Novel fast Li-ion conductors for solid-state electrolytes from first-principles
Tushar Singh Thakur, Loris Ercole, Nicola Marzari
We present a high-throughput computational screening for fast lithium-ion conductors to identify promising materials for application in all solid-state electrolytes. Starting from…
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…
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…
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…
Accurate thermal conductivities from optimally short molecular dynamics simulations
Loris Ercole, Aris Marcolongo, Stefano Baroni
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…