101 citations · 236 across the 7 of their papers we have counts for
18 papers
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…
Invariance principles in the theory and computation of transport coefficients
Federico Grasselli, Stefano Baroni
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 definit…
Uncertainty estimation for molecular dynamics and sampling
Giulio Imbalzano, Yongbin Zhuang, Venkat Kapil +4
Machine learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations, enabling accurate simulations of greater size, time…
Thermal Evolution of Uranus with a Frozen Interior
Lars Stixrude, Stefano Baroni, Federico Grasselli
The intrinsic luminosity of Uranus is a factor of 10 less than that of Neptune, an observation that standard giant planetary evolution models, which assume negligible viscosity, fa…
Entropy bounds for multiparty device-independent cryptography
Federico Grasselli, Gláucia Murta, Hermann Kampermann +1
Multiparty quantum cryptography based on distributed entanglement will find its natural application in the upcoming quantum networks. The security of many multipartite device-indep…
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…