Heat transport in liquid water from first-principles and deep neural network simulations
We compute the thermal conductivity of water within linear response theory from equilibrium
molecular dynamics simulations, by adopting two different approaches. In one, the potential …
molecular dynamics simulations, by adopting two different approaches. In one, the potential …
Temperature- and vacancy-concentration-dependence of heat transport in Li3ClO from multi-method numerical simulations
Despite governing heat management in any realistic device, the microscopic mechanisms of
heat transport in all-solid-state electrolytes are poorly known: existing calculations, all based …
heat transport in all-solid-state electrolytes are poorly known: existing calculations, all based …
Invariance principles in the theory and computation of transport coefficients
F Grasselli, S Baroni - The European Physical Journal B, 2021 - Springer
In this work, we elaborate on two recently discovered invariance principles, according to
which transport coefficients are, to a large extent, independent of the microscopic definition …
which transport coefficients are, to a large extent, independent of the microscopic definition …
Topology, oxidation states, and charge transport in ionic conductors
Recent theoretical advances, based on a combination of concepts from Thouless'
topological theory of adiabatic charge transport and a newly introduced gauge‐invariance …
topological theory of adiabatic charge transport and a newly introduced gauge‐invariance …
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 …
systems, based on the Green-Kubo theory of linear response and the recently introduced …