Federico Grasselli

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Temperature- and vacancy-concentration-dependence of heat transport in Li3ClO from multi-method numerical simulations

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 based on simplistic semi-empirical models, are unreliable for superionic co ...

NATURE PORTFOLIO2022

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, namely, the fluorite-structure materials PbF2, CaF2, and UO2 (type II), and the a ...

AIP Publishing2022

Predicting hot-electron free energies from ground-state data

Michele Ceriotti, Federico Grasselli, Chiheb Ben Mahmoud

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 temperature. This disregards the effect of thermally excited electrons, that i ...

AMER PHYSICAL SOC2022

Invariance principles in the theory and computation of transport coefficients

Federico Grasselli

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 of the densities and currents of the conserved quantities being transpo ...

2021

Uncertainty estimation for molecular dynamics and sampling

Michele Ceriotti, Venkat Kapil, Yongbin Zhuang, Kevin Rossi, Edgar Albert Engel, Federico Grasselli, Giulio Imbalzano

Machine-learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations, enabling accurate simulations of greater size, time scale, and complexity. Given the interpolative nature of these models, the r ...

2021

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

Federico Grasselli

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 transport properties of their internal layers. The thermal and electr ...

Nature Research2020

Oxidation States, Thouless' Pumps, and Nontrivial Ionic Transport in Nonstoichiometric Electrolytes

Federico Grasselli

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 additive and independent of atomic positions, they provide a rigorous de ...

American Physical Society2020

Theory and Numerical Simulation of Heat Transport in Multicomponent Systems

Loris Ercole, Federico Grasselli

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 numerically, when evaluated from the Green-Kubo theory of linear response. ...

AMER PHYSICAL SOC2019

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Temperature- and vacancy-concentration-dependence of heat transport in Li3ClO from multi-method numerical simulations

Federico Grasselli

NATURE PORTFOLIO2022

Predicting hot-electron free energies from ground-state data

Michele Ceriotti, Federico Grasselli, Chiheb Ben Mahmoud

AMER PHYSICAL SOC2022

Investigating finite-size effects in molecular dynamics simulations of ion diffusion, heat transport, and thermal motion in superionic materials

Federico Grasselli

AIP Publishing2022