Heat and charge transport in H2O at ice-giant conditions from ab initio molecular dynamics simulations

F Grasselli, L Stixrude, S Baroni - Nature Communications, 2020 - nature.com
The impact of the inner structure and thermal history of planets on their observable features,
such as luminosity or magnetic field, crucially depends on the poorly known heat and charge …

Theory and numerical simulation of heat transport in multicomponent systems

R Bertossa, F Grasselli, L Ercole, S Baroni - Physical Review Letters, 2019 - APS
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 …

Gauge fixing for heat-transport simulations

A Marcolongo, L Ercole, S Baroni - Journal of Chemical Theory …, 2020 - ACS Publications
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 the …

Oxidation states, Thouless' pumps, and nontrivial ionic transport in nonstoichiometric electrolytes

P Pegolo, F Grasselli, S Baroni - Physical Review X, 2020 - APS
Thouless' quantization of adiabatic particle transport permits one to associate an integer
topological charge with each atom of an electronically gapped material. If these charges are …

[引用][C] Transport coefficients in multi-component fluids from equilibrium molecular dynamics

R Bertossa, F Grasselli, L Ercole, S Baroni - Phys Rev Lett, 2019