Publications associées à Modèle atomique de Thomson

Robustness of Local Predictions in Atomistic Machine Learning Models

Michele Ceriotti, Sanggyu Chong, Federico Grasselli, Chiheb Ben Mahmoud

Machine learning (ML) models for molecules and materials commonly rely on a decomposition of the global target quantity into local, atom-centered contributions. This approach is convenient from a computational perspective, enabling large-scale ML-driven si ...

Amer Chemical Soc2023

Evidence for a spin acoustic surface plasmon from inelastic atom scattering

Davide Campi

Closed-shell atoms scattered from a metal surface exchange energy and momentum with surface phonons mostly via the interposed surface valence electrons, i.e., via the creation of virtual electron-hole pairs. The latter can then decay into surface phonons v ...

Nature Research2021

Multi-scale approach for the prediction of atomic scale properties

Michele Ceriotti, Jigyasa Nigam, Andrea Grisafi

Electronic nearsightedness is one of the fundamental principles that governs the behavior of condensed matter and supports its description in terms of local entities such as chemical bonds. Locality also underlies the tremendous success of machine-learning ...

2021

Incompleteness of Atomic Structure Representations

Michele Ceriotti, Sergey Pozdnyakov, Michael John Willatt

Many-body descriptors are widely used to represent atomic environments in the construction of machine-learned interatomic potentials and more broadly for fitting, classification, and embedding tasks on atomic structures. There is a widespread belief in the ...

AMER PHYSICAL SOC2020

Atomistic-continuum coupling of random alloys

William Curtin, Till Junge, Shankha Nag

Random alloys are multicomponent systems where the atomic type on each lattice site is independent of the atom types on any other lattice site. The fluctuations in local atomic configurations inherent to the random alloy prevents the accurate application o ...

IOP PUBLISHING LTD2019

Backreaction of electromagnetic fields and the Schwinger effect in pseudoscalar inflation magnetogenesis

Oleksandr Sobol

We study magnetogenesis in axionlike inflation driven by a pseudoscalar field phi coupled axially to the electromagnetic (EM) field (beta/M-p)phi F-mu nu(F) over tilde mu nu with dimensionless coupling constant beta. A set of equations for the inflaton fie ...

American Physical Society2019

Average-atom interatomic potential for random alloys

William Curtin, Céline Varvenne

An average-atom (A-atom) embedded-atom-method potential for random multicomponent alloys at any composition is derived analytically and validated by comparing A-atom and true random alloys bulk and defect properties, in model Fe-Ni-Cr systems. The A-atom c ...

Amer Physical Soc2016

How are small endohedral silicon clusters stabilized?

Anne-Clémence Corminboeuf, Fabrice Avaltroni

Clusters in the (Be, B, C)@Si-n((0,1,2+)) (n = 6-10) series, isoelectronic to Si-n(2-), present multiple symmetric structures, including rings, cages and open structures, which the doping atom stabilizes using contrasting bonding mechanisms. The most strik ...

Royal Society of Chemistry2012

Particle dynamics in high-Alpine proglacial reservoirs modified by pumped-storage operation

Alfred Johny Wüest

Temperature and suspended particle distribution were surveyed and modeled in two high-Alpine reservoirs in Switzerland, connected by pumped-storage operations for similar to 30 years. Due to different glacier coverage of the catchments, the two reservoirs ...

Amer Geophysical Union2011

Method and system for automatic objects localization

Pierre Vandergheynst, Alexandre Massoud Alahi, Mohammad Golbabaee

A method for automatic localization of objects in a mask. The method includes building a dictionary or atoms, wherein each atom models the presence of one object at one location and iteratively determining the atom of said dictionary which is best correlat ...

2010