Publications related to Roadmap on Machine learning in electronic structure

Efficient and insightful descriptors for representing molecular and material space

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

EPFL2024

Automated all-functionals infrared and Raman spectra

Nicola Marzari, Lorenzo Bastonero

Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...

Nature Portfolio2024

Benign termination of runaway electron beams on ASDEX Upgrade and TCV

Basil Duval, Stefano Coda, Joan Decker, Umar Sheikh, Luke Simons, Claudia Colandrea, Jean Arthur Cazabonne, Bernhard Sieglin, Gergely Papp

This paper discusses the development of a benign termination scenario for runaway electron (RE) beams on ASDEX Upgrade and TCV. A systematic study revealed that a low electron density (n e) companion plasma was required to achieve a large MHD instability, ...

Iop Publishing Ltd2024

The time-domain Cartesian multipole expansion of electromagnetic fields

Farhad Rachidi-Haeri, Marcos Rubinstein, Elias Per Joachim Le Boudec, Nicolas Mora Parra, Chaouki Kasmi, Emanuela Radici

Time-domain solutions of Maxwell’s equations in homogeneous and isotropic media are paramount to studying transient or broadband phenomena. However, analytical solutions are generally unavailable for practical applications, while numerical solutions are co ...

Nature Publishing Group2024

A Spectral Ansatz for The Long-Time Homogenization of The Wave Equation

Matthias Ruf, Matthias Benjamin Ruf

Consider the wave equation with heterogeneous coefficients in the homogenization regime. At large times, the wave interacts in a nontrivial way with the heterogeneities, giving rise to effective dispersive effects. The main achievement of the present wor ...

Ecole Polytechnique2024

Modeling friction and wear using an adaptive discrete-continuum coupling

Manon Eugénie Voisin--Leprince

When two objects slide against each other, wear and friction occur at their interface. The accumulation of wear forms what is commonly referred to as a ``third-body''. Understanding third-body evolution has significant applications in industry, where contr ...

EPFL2024

Direct observations of X-rays produced by upward positive lightning

Marcos Rubinstein, Antonio Sunjerga, Farhad Rachidi-Haeri, Thomas Chaumont

X-rays have been observed in natural downward cloud-to-ground lightning for over 20 years and in rocket-triggered lightning for slightly less. In both cases, this energetic radiation has been detected during the stepped and dart leader phases of downward n ...

Nature Publishing Group2024

Voices from the Frontline: Revealing the AI Practitioners' viewpoint on the European AI Act

Kathrin Grosse

Artificial intelligence (AI) is increasingly used in an ever larger number of industries. Alongside this development, however, abundant works argue that AI-driven systems are lacking in terms of safety, ethics and transparency. As a direct consequence, the ...

2024

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Ksenia Briling

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

EPFL2024

Orbital-Resolved DFT plus U for Molecules and Solids

Nicola Marzari, Iurii Timrov, Eric Macke

We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...

Amer Chemical Soc2024