Concept

Physique atomique

Publications associées (112)

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Axial-Equatorial Halide Ordering in Layered Hybrid Perovskites from Isotropic-Anisotropic 207Pb NMR

David Lyndon Emsley, Michael Allan Hope, Ümmügülsüm Günes, Manuel Cordova, Aditya Mishra

Bandgap-tuneable mixed-halide 3D perovskites are of interest for multi-junction solar cells, but suffer from photoinduced spatial halide segregation. Mixed-halide 2D perovskites are more resistant to halide segregation and are promising coatings for 3D per ...

Weinheim2024

Dilute neutron star matter from neural-network quantum states

Giuseppe Carleo

Low-density neutron matter is characterized by fascinating emergent quantum phenomena, such as the formation of Cooper pairs and the onset of superfluidity. We model this density regime by capitalizing on the expressivity of the hidden-nucleon neural-netwo ...

AMER PHYSICAL SOC2023

Exfoliated 2D Layered and Nonlayered Metal Phosphorous Trichalcogenides Nanosheets as Promising Electrocatalysts for CO2 Reduction

Michael Graetzel, Hong Zhang, Dan Ren, Yelin Hu, Yunfei Jiao, Bing Wu, Chen Shen, Fei Liang

Two-dimensional (2D) materials catalysts provide an atomic-scale view on a fascinating arena for understanding the mechanism of electrocatalytic carbon dioxide reduction (CO2 ECR). Here, we successfully exfoliated both layered and nonlayered ultra-thin met ...

WILEY-V C H VERLAG GMBH2023

We present a comprehensive study shedding light on how thermal fluctuations affect correlations in a Bose gas with contact repulsive interactions in one spatial dimension. The pair correlation function, the static structure factor, and the one-body density ...

IOP Publishing Ltd2023

Interactions of cosmic ray protons, atomic nuclei, and electrons in the interstellar medium in the inner part of the Milky Way produce γ-ray flux from the Galactic Ridge. If the γ-ray emission is dominated by proton and nuclei interactions, a neutrino flux ...

2023

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Symmetry considerations are at the core of the major frameworks used to provide an effective mathematical representation of atomic configurations that is then used in machine-learning models to predict the properties associated with each structure. In most ...

AIP Publishing2022

Unified theory of atom-centered representations and message-passing machine-learning schemes

Michele Ceriotti, Guillaume André Jean Fraux, Sergey Pozdnyakov, Jigyasa Nigam

Data-driven schemes that associate molecular and crystal structures with their microscopic properties share the need for a concise, effective description of the arrangement of their atomic constituents. Many types of models rely on descriptions of atom-cen ...

AIP Publishing2022

Over the past decade, interatomic potentials based on machine learning (ML) techniques have become an indispensable tool in the atomic-scale modeling of materials. Trained on energies and forces obtained from electronic-structure calculations, they inherit ...

SPRINGER HEIDELBERG2022

The ground-breaking works of Weinberg have opened the way to calculations of atomic nuclei that are based on systematically improvable Hamiltonians. Solving the associated many-body Schrodinger equation involves non-trivial difficulties, due to the non-per ...

SPRINGER WIEN2022

Computing the GW quasiparticle band structure and Bethe-Salpeter equation (BSE) absorption spectra for materials with spin-orbit coupling have commonly been done by treating GW corrections and spin-orbit coupling (SOC) as separate perturbations to density- ...

AMER PHYSICAL SOC2022