From a week to less than a day: Speedup and scaling of coordinate-scaled exact exchange calculations in plane waves

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The corrosion mechanisms of a Roman iron bezel ring were investigated by in-depth characterization of its uncommon corrosion pattern and thermodynamic modelling. A silver foil and altered glass remnants were identified, covered with thick strata of magneti ...

The mechanisms of external sulfate attack on cement mortars containing nano silica have been studied under full immersion conditions after 3 years. The sulfate degradation processes were compared between sodium sulfate and magnesium sulfate solutions with ...

We demonstrate the use of both pixelated differential phase contrast (DPC) scanning transmission electron microscopy (STEM) and off-axis electron holography (EH) for the measurement of electric fields and assess the advantages and limitations of each techn ...

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 ...

Empowered by ever-increasing computational power and algorithmic developments, electronic-structure simulations continue to drive research and innovation in materials science. In this context, ab-initio calculations offer an unbiased platform for the under ...

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

Nature provides a wide range of self-assembled structures from the nanoscale to the macroscale. Under the right thermodynamic conditions and with the appropriate material supply, structures like stalactites, icicles, and corals can grow. However, the natur ...

This paper studies the effect of temperature on the phase assemblages of belite-ye'elimite cement. A comparison is made between thermodynamic modelling and experimental data at 28 and 180 days of hydration at 5, 20, 40, and 60 degrees C. The fast reaction ...

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

We address the degeneracy of the ground state multiplet on the 5d(1) Re6+ ion in double perovskite Ba2MgReO6 using a combination of specific heat measurements and density functional calculations. For Ba2MgReO6, two different ground state multiplets have pr ...

Thermoset rubbers give rise to elastomers with tunable stiffness and high resilience but are not recyclable. Thermoplastic elastomers can address this problem but their broad applicability is impeded by either limited operating temperatures or inferior ela ...

This thesis reports on the realization of the first experiments conducted with superfluid, strongly interacting Fermi gases of 6Li coupled to the light field of an optical cavity. In the scope of existing ultracold atomic platforms, this is the first time ...

Second-order Moller-Plesset perturbation theory (MP2) is the most expedient wave function-based method for considering electron correlation in quantum chemical calculations and, as such, provides a cost-effective framework to assess the effects of basis se ...

A Phase-contrast imaging (PCI) diagnostic provides measurements of line-integrated electron density fluctuations. Localisation along the laser beam path can be achieved with a spatial filter that selects the wave-vector directions of the fluctuations contr ...

Raw data associated to the manuscript ‘’Spin wave dispersion of ultra-low damping hematite (α-Fe2O3) at GHz frequencies‘’, Physical Review Materials 7, 054407(2023); doi: 10.1103/PhysRevMaterials.7.054407 Information about file fo ...

Low magnetic damping and high group velocity of spin waves (SWs) or magnons are two crucial parameters for functional magnonic devices. Magnonics research on signal processing and wave-based computation at GHz frequencies focused on the artificial ferrimag ...

In this thesis, we unveil a third design path to manipulate elastic waves within architected media, distinct from the traditional phononic crystal and locally-resonant metamaterial concepts. The core innovation lies in the concept of nonlocal resonances, d ...

Detailed chemical abundances of very metal-poor (VMP; [Fe/H] < -2) stars are important for better understanding the first stars, early star formation, and chemical enrichment of galaxies. Big on-going and coming high-resolution spectroscopic surveys provid ...

Dynamical potentials appear in many advanced electronic-structure methods, including self-energies from many-body perturbation theory, dynamical mean-field theory, electronic-transport formulations, and many embedding approaches. Here, we propose a novel t ...

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 ...

From a week to less than a day: Speedup and scaling of coordinate-scaled exact exchange calculations in plane waves

Chattez avec Graph Search

Unique corrosion behavior of an archaeological Roman iron ring: Microchemical characterization and thermodynamic considerations

Contradict mechanism of long-term magnesium and sodium sulfate attacks of nano silica-modified cement mortars - Experimental and thermodynamic modeling

Measuring electrical properties in semiconductor devices by pixelated STEM and off-axis electron holography (or convergent beams vs. plane waves)

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

Spectral and thermodynamic properties of interacting electrons with dynamical functionals

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Nature-Inspired Stalactite Nanopores for Biosensing and Energy Harvesting

Influence of temperature on phase assemblages of belite-ye'elimite cement

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Experimental and theoretical thermodynamic studies in Ba2MgReO6-the ground state in the context of Jahn-Teller effect

Reinforced Supramolecular Networks of End Functionalized Polymers for Tailored Thermomechanical Property Profiles

Many-body physics with strongly interacting fermions coupled to light

Plane Waves Versus Correlation-Consistent Basis Sets: A Comparison of MP2 Non-Covalent Interaction Energies in the Complete Basis Set Limit

A synthetic phase-contrast imaging diagnostic with spatial filtering for gyrokinetic simulations

Spin wave dispersion of ultra-low damping hematite (α-Fe2O3) at GHz frequencies

Spin wave dispersion of ultra-low damping hematite ( α−Fe2O3 ) at GHz frequencies

Nonlocally-resonant metamaterials

Analysis of accretion disc structure and stability using open code for vertical structure

Unified Green's function approach for spectral and thermodynamic properties from algorithmic inversion of dynamical potentials

Temperature Dependent Properties of the Aqueous Electron