Publications associées à Shedding Light on the Basis Set Dependence of the Minnesota Functionals: Differences Between Plane Waves, Slater Functions, and Gaussians

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

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

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

Victor Carle Adrien Boureau

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 ...

Pergamon-Elsevier Science Ltd2024

The hindbrain and cortico-reticular pathway in adolescent idiopathic scoliosis

Bénédicte Marie Maréchal

AIM: To characterise the corticoreticular pathway (CRP) in a case -control cohort of adolescent idiopathic scoliosis (AIS) patients using high -resolution slice -accelerated readoutsegmented echo -planar diffusion tensor imaging (DTI) to enhance the discri ...

W B Saunders Co Ltd2024

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

Ursula Röthlisberger, Justin Villard, Martin Peter Bircher

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 ...

Amer Chemical Soc2023

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

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 ...

EPFL2023

Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size

Francesco Aquilante

We characterize the photochemically relevant conical intersections between the lowest-lying accessible electronic excited states of the different DNA/RNA nucleobases using Cholesky decomposition-based complete active space self-consistent field (CASSCF) al ...

Amer Chemical Soc2023

A New Analytical Approximation of the Fluid Antenna System Channel

Malek Khammassi

Fluid antenna systems (FAS) are an emerging technology that promises a significant diversity gain even in the smallest spaces. It consists of a freely moving antenna in a small linear space to pick up the strongest received signal. Previous works in the li ...

Ieee-Inst Electrical Electronics Engineers Inc2023

Dynamical Low-Rank Approximation for Stochastic Differential Equations

Fabio Nobile, Yoshihito Kazashi, Fabio Zoccolan

In this paper, we set the mathematical foundations of the Dynamical Low-Rank Approximation (DLRA) method for stochastic differential equations (SDEs). DLRA aims at approximating the solution as a linear combination of a small number of basis vectors with r ...

American Mathematical Society (AMS)2024

Metal-Free Molecular Catalysts for the Oxygen Reduction Reaction: Electron Affinity as an Activity Descriptor

Ganna Gryn'ova, Juliette Veronique Schleicher

Heteroatom-doped polyaromatic hydrocarbons (or nanographenes) are promising molecular electrocatalysts for the oxygen reduction reaction (ORR). Here, we use density functional theory to investigate the first step of the ORR pathway (chemisorption) for a se ...

AMER CHEMICAL SOC2023

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

Stephan Brunner, Stefano Coda, Gabriele Merlo, Aylwin Iantchenko, Justin Richard Ball

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 ...

2023

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

Dirk Grundler, Ferdinand Rémy Hynek Posva, Mohammad Hamdi

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 ...

Zenodo2023

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

Dirk Grundler, Ferdinand Rémy Hynek Posva, Mohammad Hamdi

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 ...

2023

Correlation properties of a one-dimensional repulsive Bose gas at finite temperature

Riccardo Rota

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

Nonlocally-resonant metamaterials

Aleksi Antoine Bossart

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 ...

EPFL2023

Study of correlations between LOC/SOC transition, intrinsic toroidal rotation reversal and TEM/ITG bifurcation with different working gases in TCV

Basil Duval, Aylwin Iantchenko, Filippo Bagnato, Oleg Krutkin

The effects of different working gases on the transition from linear ohmic confinement (LOC) regime to saturated ohmic confinement (SOC) regime and its relation to the intrinsic toroidal rotation reversal phenomenon were explored in the TCV tokamak. The en ...

IOP Publishing Ltd2023

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

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

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

Influence of static correlation on the magnon dynamics of an itinerant ferromagnet with competing exchange interactions: First-principles study of MnBi

Henrik Moodysson Rønnow, Thorbjørn Skovhus

We present first-principles calculations of the dynamic susceptibility in strained and doped ferromagnetic MnBi using time-dependent density functional theory. In spite of being a metal, MnBi exhibits signatures of strong correlation and a proper descripti ...

AMER PHYSICAL SOC2022

HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory

Nicola Marzari, Matteo Cococcioni, Iurii Timrov

We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site U and inter-site V ) in the framework of DFT+U and DFT+U+V. The code does not require the use of computationally expensive superce ...

ELSEVIER2022

Reduced basis methods for numerical room acoustic simulations with parametrized boundaries

Jan Sickmann Hesthaven, Hermes Sampedro Llopis

The use of model-based numerical simulations of wave propagation in rooms for engineering applications requires that acoustic conditions for multiple parameters are evaluated iteratively, which is computationally expensive. We present a reduced basis metho ...

ACOUSTICAL SOC AMER AMER INST PHYSICS2022