Publications associées à The ONETEP linear-scaling density functional theory program

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

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

Efficient and insightful descriptors for representing molecular and material space

Alexander Jan Goscinski

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

The Advection Boundary Law in presence of mean-flow and spinning modes

In the attempt to reduce fuel consumption, a new generation of Ultra-High-By-Pass-Ratio (UHBR) turbofans have been introduced in the aeronautic industry which are structurally noisier especially at lower frequencies, because of their larger diameter, lower ...

SPIE2024

Exponential convergence to steady-states for trajectories of a damped dynamical system modeling adhesive strings

Nicola De Nitti

We study the global well-posedness and asymptotic behavior for a semilinear damped wave equation with Neumann boundary conditions, modeling a one-dimensional linearly elastic body interacting with a rigid substrate through an adhesive material. The key fea ...

World Scientific Publ Co Pte Ltd2024

An interior penalty coupling strategy for isogeometric non-conformal Kirchhoff-Love shell patches

Annalisa Buffa, Pablo Antolin Sanchez, Giuliano Guarino

This work focuses on the coupling of trimmed shell patches using Isogeometric Analysis, based on higher continuity splines that seamlessly meet the

C^1

requirement of Kirchhoff-Love-based discretizations. Weak enforcement of coupling conditions is achiev ...

Springer2024

Model reduction of coupled systems based on non-intrusive approximations of the boundary response maps

Jan Sickmann Hesthaven, Niccolo' Discacciati

We propose a local, non -intrusive model order reduction technique to accurately approximate the solution of coupled multi -component parametrized systems governed by partial differential equations. Our approach is based on the approximation of the boundar ...

Elsevier Science Sa2024

Hitting with Probability One for Stochastic Heat Equations with Additive Noise

Robert Dalang, Fei Pu

We study the hitting probabilities of the solution to a system of d stochastic heat equations with additive noise subject to Dirichlet boundary conditions. We show that for any bounded Borel set with positive (d-6)\documentclass[12pt]{minimal} \usepackage{ ...

Springer/Plenum Publishers2024

Experimental Investigation on Size-Effect of Rubble Stone Masonry Walls Under In-Plane Horizontal Loading: Overview and Preliminary Results

Katrin Beyer, Savvas Saloustros

Rubble stone masonry is a common construction typology of historical city centres and vernacular architecture. While past earthquakes have shown that it is one of the most vulnerable masonry construction typologies, there are few experimental campaigns giv ...

2024

Machine learning-aided generative molecular design

Philippe Schwaller, Jeff Guo

Machine learning has provided a means to accelerate early-stage drug discovery by combining molecule generation and filtering steps in a single architecture that leverages the experience and design preferences of medicinal chemists. However, designing mach ...

Nature Portfolio2024

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

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

Giulia Tagliabue, Fateme Kiani Shahvandi, Theodoros Tsoulos, Alan Richard Bowman

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 ...

Zenodo2024

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

Radiative transfer in luminescent solar concentrators

Sophia Haussener, Sha Li

A luminescent solar concentrator (LSC) offers a viable solution to spectrally convert and concentrate both direct and diffuse sunlight without the need for tracking. Its potential for commercialization is currently limited by the optical performance. A det ...

2024

Scanning Tunneling Microscopy for Molecules: Effects of Electron Propagation into Vacuum

Klaus Kern, Abhishek Grewal

Using scanning tunneling microscopy (STM), we experimentally and theoretically investigate isolated platinum phthalocyanine (PtPc) molecules adsorbed on an atomically thin NaCl(100) film vapor deposited on Au(111). We obtain good agreement between theory a ...

Amer Chemical Soc2024

Solvation Free Energies from Machine Learning Molecular Dynamics

Nicola Marzari, Nicéphore Arthur François Bonnet

The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...

Amer Chemical Soc2024

First-principle based predictions of the effects of negative triangularity on DTT scenarios

Olivier Sauter, Gabriele Merlo, Alberto Mariani

Plasmas with negative triangularity (NT) shape have been recently shown to be able to achieve H-mode levels of confinement in L-mode, avoiding detrimental edge localised modes. Therefore, this plasma geometry is now studied as a possible viable option for ...

IOP Publishing Ltd2024

The autism susceptibility kinase, TAOK2, phosphorylates eEF2 and modulates translation

Nagammal Neelagandan

Genes implicated in translation control have been associated with autism spectrum disorders (ASDs). However, some important genetic causes of autism, including the 16p11.2 microdeletion, bear no obvious connection to translation. Here, we use proteomics, g ...

Amer Assoc Advancement Science2024

Exciton migration in two-dimensional materials

Excitons play an essential role in the optical response of two-dimensional materials. These are bound states showing up in the band gaps of many-body systems and are conceived as quasiparticles formed by an electron and a hole. By performing real-time simu ...

Nature Portfolio2024

Oxidative Defect Detection Within Free and Packed DNA Systems: A Quantum Mechanical/Molecular Mechanics (QM/ MM) Approach

Ursula Röthlisberger

Base excision repair enzymes (BERs) detect and repair oxidative DNA damage with efficacy despite the small size of the defects and their often only minor structural impact. A charge transfer (CT) model for rapid scanning of DNA stretches has been evoked to ...

Swiss Chemical Soc2024

Thermal conductivity of Li 3 PS 4 solid electrolytes with ab initio accuracy

Michele Ceriotti, Federico Grasselli

The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal management and (over)he ...

Amer Physical Soc2024