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Thermodynamic properties of average-atom interatomic potentials for alloys

Publications associées (104)

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We provide a theoretical description of dynamical heterogeneities in glass-forming liquids, based on the premise that relaxation occurs via local rearrangements coupled by elasticity. In our framework, the growth of the dynamical correlation length e and o ...

College Pk2023

Fluctuations of entropy production of a run-and-tumble particle

Daniel Maria Busiello, Amos Maritan, Deepak Gupta

Out-of-equilibrium systems continuously generate entropy, with its rate of production being a fingerprint of nonequilibrium conditions. In small-scale dissipative systems subject to thermal noise, fluctuations of entropy production are significant. Hithert ...

AMER PHYSICAL SOC2023

Temperature Dependent Properties of the Aqueous Electron

Alfredo Pasquarello, Jinggang Lan

The temperature-dependent properties of the aqueous electron have been extensively studied using mixed quantum-classical simulations in a wide range of thermodynamic conditions based on one-electron pseudopotentials. While the cavity model appears to expla ...

WILEY-V C H VERLAG GMBH2022

This thesis presents the first cavity quantum electrodynamics experiments performed with a degenerate gas of

^6

Li with strong atom-atom interactions. The first part of this manuscript describes the design and the building of the apparatus that has been e ...

EPFL2022

Spray-Assisted Formation of Micrometer-Sized Emulsions

Esther Amstad, Mathias Steinacher

Emulsion drops with defined sizes are frequently used to conduct chemical reactions on picoliter scales or as templates to form microparticles. Despite tremendous progress that has been achieved in the production of emulsions, the high throughput formation ...

AMER CHEMICAL SOC2022

Uncertainty estimation for molecular dynamics and sampling

Michele Ceriotti, Federico Grasselli, Yongbin Zhuang, Venkat Kapil, Kevin Rossi, Edgar Albert Engel, Giulio Imbalzano

Machine-learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations, enabling accurate simulations of greater size, time scale, and complexity. Given the interpolative nature of these models, the r ...

2021

On the necessity of including vapor kinetics to model the specific surface area evolution in snow

Michael Lehning, Henning Löwe

Vapor fluxes in snow are often inferred from the temperature field by assuming vapor concentrations in local thermodynamic equilibrium with the temperature. Here we give evidence that, at the pore scale, this picture is in clear contradiction with the obse ...

2021

Finite-temperature materials modeling from the quantum nuclei to the hot electron regime

Michele Ceriotti, Chiheb Ben Mahmoud, Nataliya Lopanitsyna

Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are usually hindere ...

2021

Molecular Origin of the Asymmetric Photoluminescence Spectra of CsPbBr3 at Low Temperature

Ursula Röthlisberger, Ariadni Boziki, Mohammad Ibrahim Dar, Gwénolé Jean Jacopin

CsPbBr3 has received wide attention due to its superior emission yield and better thermal stability compared to other organic-inorganic lead halide perovskites. In this study, through an interplay of theory and experiments, we investigate the molecular ori ...

2021

In this letter we present a finite temperature approach to a high-dimensional inference problem, the Wigner spiked model, with group-dependent signal-to-noise ratios. For two classes of convex and non-convex network architectures the error in the reconstru ...

IOP Publishing Ltd2021

This thesis presents the first cavity quantum electrodynamics experiments performed with a degenerate gas of

^6

Li with strong atom-atom interactions. The first part of this manuscript describes the design and the building of the apparatus that has been e ...

EPFL2022