no code implementations • 30 Jun 2020 • Paolo Pegolo, Federico Grasselli, Stefano Baroni
We finally examine the impact of our findings on the transport properties of non-stoichiometric alkali-halide melts, where the same topological conditions that would induce a quantum pump mechanism along certain closed loops in configuration space also determine a non-trivial transport regime such that most of the total charge current results to be uncorrelated from the ionic ones.
Materials Science Other Condensed Matter Chemical Physics Computational Physics
4 code implementations • 9 Aug 2018 • Riccardo Bertossa, Federico Grasselli, Loris Ercole, Stefano Baroni
The thermal conductivity of classical multi-component 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.
Statistical Mechanics Materials Science Computational Physics Data Analysis, Statistics and Probability
4 code implementations • 22 Feb 2018 • Stefano Baroni, Riccardo Bertossa, Loris Ercole, Federico Grasselli, Aris Marcolongo
The Green-Kubo theory of thermal transport has long be considered incompatible with modern simulation methods based on electronic-structure theory, because it is based on such concepts as energy density and current, which are ill-defined at the quantum-mechanical level.
Statistical Mechanics Computational Physics
