Roadmap on Machine learning in electronic structure

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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 ...

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 ...

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, ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

Two design studios were successively taught in two schools of architecture: one at the Harvard Graduate School of Design (GSD) and the other at the Swiss Federal Institute of Technology in Lausanne (EPFL) in Lausanne, Switzerland, based on "A Global Morato ...

The design point that had been chosen for EU DEMO in 2016 is reviewed here and a modification is proposed with a lower aspect ratio. Previously the same aspect ratio, A, was chosen for EU DEMO as in major tokamak experiments including ITER (A = 3.1), and, ...

In this paper, we present a new method for upcycling concrete rubble waste into slender walls through the lightweight digital augmentation of mainstream construction machines. By using such method, the environmental impact of concrete construction and demo ...

Surface-based inflatables are composed of two thin layers of nearly inextensible sheet material joined together along carefully selected fusing curves. During inflation, pressure forces separate the two sheets to maximize the enclosed volume. The fusing c ...

Using the GKEngine code which simulates an electrostatic plasma with adiabatic electron response under a sheared-slab geometry, an attempt at developing a hybrid approach between the delta-f and full-f schemes to describe plasma profiles exhibiting high fl ...

There is described a mouthguard comprising an externally exposed impact protective region defined by a first material property and configured to cover a front tooth, an internally exposed occlusional cushioning region defined by a second material property ...

This dataset accompanies the publication "Quantum-mechanical effects in photoluminescence from thin crystalline gold films" published in Light: Science & Applications (https://doi.org/10.1038/s41377-024-01408-2). The data can be used to reproduce plots 1-4 ...

Robotics is entering our daily lives. The discipline is increasingly crucial in fields such as agriculture, medicine, and rescue operations, impacting our food, health, and planet. At the same time, it is becoming evident that robotic research must embrace ...

Cyclic peptides are fascinating molecules abundantly found in nature and exploited as molecular format for drug development as well as other applications, ranging from research tools to food additives. Advances in peptide technologies made over many years ...

In transitioning toward a sustainable economy, mycelial materials are recognized for their adaptability, biocompatibility, and eco-friendliness. This paper updates the exploration of mycelial materials, defining their scope and emphasizing the need for pre ...

Roadmap on Machine learning in electronic structure

Chattez avec Graph Search

Efficient and insightful descriptors for representing molecular and material space

Automated all-functionals infrared and Raman spectra

Benign termination of runaway electron beams on ASDEX Upgrade and TCV

The time-domain Cartesian multipole expansion of electromagnetic fields

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

Modeling friction and wear using an adaptive discrete-continuum coupling

Direct observations of X-rays produced by upward positive lightning

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

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

Orbital-Resolved DFT plus U for Molecules and Solids

Teaching Not To

Re-design of EU DEMO with a low aspect ratio

Rising from rubble - Leveraging existing construction tools for upcycling concrete waste into slender walls

Computational Homogenization for Inverse Design of Surface-based Inflatables

Gyrokinetic simulations of turbulence in magnetic fusion plasmas using a delta-f PIC scheme with evolving background

Customized modular multi-material mouthguard and method of making the same

Dataset to accompany publication "Quantum-mechanical effects in photoluminescence from thin crystalline gold films"

Soft Robotics: A Route to Equality, Diversity, and Inclusivity in Robotics

Cyclic Peptides for Drug Development

Fungal mycelia: From innovative materials to promising products: Insights and challenges