Publications associées à Efficient Treatment of Correlation Energies at the Basis-Set Limit by Monte Carlo Summation of Continuum States

Publications associées (35)

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

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

Ursula Röthlisberger, Martin Peter Bircher, Justin Villard

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

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

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

Bootstrapping traceless symmetric O(N) scalars

Alessandro Vichi, Maria Refinetti, Marten Jan Reehorst

We use numerical bootstrap techniques to study correlation functions of traceless sym-metric tensors of O(N) with two indices ti j. We obtain upper bounds on operator dimen-sions for all the relevant representations and several values of N. We discover sev ...

SCIPOST FOUNDATION2023

Modelling of metal alloys in realistic conditions with machine learning

Nataliya Lopanitsyna

Computer simulations based on statistical methods have emerged as a powerful tool for studying structure-property relationships at the atomistic level. However, to provide reliable insights into materials in realistic conditions, it is essential to accurat ...

EPFL2023

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

Dirk Grundler, Mohammad Hamdi, Ferdinand Rémy Hynek Posva

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, Mohammad Hamdi, Ferdinand Rémy Hynek Posva

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

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

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

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

Koopmans Spectral Functionals in Periodic Boundary Conditions

Nicola Marzari, Nicola Colonna, Edward Baxter Linscott, Riccardo De Gennaro

Koopmans spectral functionals aim to describe simultaneously ground-state properties and charged excitations of atoms, molecules, nanostructures, and periodic crystals. This is achieved by augmenting standard density functionals with simple but physically ...

AMER CHEMICAL SOC2022

A smooth basis for atomistic machine learning

Michele Ceriotti, Filippo Bigi, Kevin Kazuki Huguenin-Dumittan

Machine learning frameworks based on correlations of interatomic positions begin with a discretized description of the density of other atoms in the neighborhood of each atom in the system. Symmetry considerations support the use of spherical harmonics to ...

AIP Publishing2022

Functional estimation of anisotropic covariance and autocovariance operators on the sphere

Victor Panaretos, Julien René Fageot, Matthieu Martin Jean-André Simeoni, Alessia Caponera

We propose nonparametric estimators for the second-order central moments of possibly anisotropic spherical random fields, within a functional data analysis context. We consider a measurement framework where each random field among an identically distribute ...

2022

Wind farm layout and unconstrained hub height optimization using genetic algorithms applied to different power densities

Fernando Porté Agel, Nicolas Otto Kirchner Bossi

LES and wind tunnel studies have shown significant benefit when allowing turbines (T) in a wind farm to adopt different heights. This work presents two new genetic algorithms (GA) that perform wind farm layout optimization (WFLO) involving continuous and t ...

IOP Publishing2022

Optimal radial basis for density-based atomic representations

Michele Ceriotti, Félix Benedito Clément Musil, Jigyasa Nigam, Sergey Pozdnyakov, Alexander Jan Goscinski

The input of almost every machine learning algorithm targeting the properties of matter at the atomic scale involves a transformation of the list of Cartesian atomic coordinates into a more symmetric representation. Many of the most popular representations ...

2021

The Jordan property for local fundamental groups

Stefano Filipazzi, Roberto Svaldi

We show the Jordan property for regional fundamental groups of klt singularities of fixed dimension. Furthermore, we prove the existence of effective simultaneous index 1 covers for n-dimensional klt singularities. We give an application to the study of lo ...

2022

Application of optimal spline subspaces for the removal of spurious outliers in isogeometric discretizations

Espen Sande

We show that isogeometric Galerkin discretizations of eigenvalue problems related to the Laplace operator subject to any standard type of homogeneous boundary conditions have no outliers in certain optimal spline subspaces. Roughly speaking, these optimal ...

2022

Visual Focus of Attention Estimation in 3D Scene with an Arbitrary Number of Targets

Jean-Marc Odobez, Rémy Alain Siegfried

Visual Focus of Attention (VFOA) estimation in conversation is challenging as it relies on difficult to estimate information (gaze) combined with scene features like target positions and other contextual information (speaking status) allowing to disambigua ...

IEEE COMPUTER SOC2021

Sparsely Observed Functional Time Series: Theory and Applications

Tomas Rubin

Functional time series is a temporally ordered sequence of not necessarily independent random curves. While the statistical analysis of such data has been traditionally carried out under the assumption of completely observed functional data, it may well ha ...

EPFL2021

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

Henrik Moodysson Rønnow

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