Search Results for author: Federico Grasselli

Found 6 papers, 3 papers with code

Predicting hot-electron free energies from ground-state data

no code implementations11 May 2022 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 temperature.

BIG-bench Machine Learning

Uncertainty estimation for molecular dynamics and sampling

1 code implementation10 Nov 2020 Giulio Imbalzano, Yongbin Zhuang, Venkat Kapil, Kevin Rossi, Edgar A. Engel, Federico Grasselli, Michele Ceriotti

Given the interpolative nature of these models, the reliability of predictions depends on the position in phase space, and it is crucial to obtain an estimate of the error that derives from the finite number of reference structures included during the training of the model.

Active Learning BIG-bench Machine Learning +1

Oxidation states, Thouless' pumps, and non-trivial ionic transport in non-stoichiometric electrolytes

no code implementations30 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

Theory and numerical simulation of heat transport in multi-component systems

4 code implementations9 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

Heat transport in insulators from ab initio Green-Kubo theory

4 code implementations22 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

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