no code implementations • 4 Mar 2024 • Filippo Bigi, Sanggyu Chong, Michele Ceriotti, Federico Grasselli
Regression methods are fundamental for scientific and technological applications.
no code implementations • 11 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.
1 code implementation • 10 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.
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