156 citations · 1.1k across the 37 of their papers we have counts for
8 papers · 1 filter
Heat transport in superionic materials via machine-learned molecular dynamics
Wenjiang Zhou, Benrui Tang, Zheyong Fan +3
Precise modeling and understanding of heat transport in the superionic phase are of great interest. Although simulations combining Green-Kubo (GK) molecular dynamics with machine-l…
Topology, oxidation states, and charge transport in ionic conductors
Paolo Pegolo, Stefano Baroni, Federico Grasselli
Recent theoretical advances, based on a combination of concepts from Thouless' topological theory of adiabatic charge transport and a newly introduced gauge-invariance principle fo…
Predicting hot-electron free energies from ground-state data
Chiheb Ben Mahmoud, Federico Grasselli, Michele Ceriotti
Machine-learning potentials are usually trained on the ground-state, Born-Oppenheimer energy surface, which depends exclusively on the atomic positions and not on the simulation te…
Investigating finite-size effects in molecular dynamics simulations of ion diffusion, heat transport, and thermal motion in superionic materials
Federico Grasselli
The effects of the finite size of the simulation box in equilibrium molecular dynamics simulations are investigated for prototypical superionic conductors of different types, namel…
Temperature- and vacancy-concentration-dependence of heat transport in LiClO from multi-method numerical simulations
Paolo Pegolo, Stefano Baroni, Federico Grasselli
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…
Oxidation states, Thouless' pumps, and non-trivial ionic transport in non-stoichiometric electrolytes
Paolo Pegolo, Federico Grasselli, Stefano Baroni
Thouless' quantization of adiabatic particle transport permits to associate an integer topological charge with each atom of an electronically gapped material. If these charges are…
Heat and charge transport in HO at ice-giant conditions from ab initio molecular dynamics simulations
Federico Grasselli, Lars Stixrude, Stefano Baroni
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…
Topological quantisation and gauge invariance of charge transport in liquid insulators
Federico Grasselli, Stefano Baroni
According to the Green-Kubo theory of linear response, the conductivity of an electronically gapped liquid can be expressed in terms of the time correlations of the adiabatic charg…