Publications associées à Méthode du cluster couplé

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

Weakly nonlinear versus semi-linear models of the nonlinear evolution of the centrifugal instability

François Gallaire, Eunok Yim

We carry out a weakly nonlinear analysis of the centrifugal instability for a columnar vortex in a rotating fluid, and compare the results to those of the semi-linear model derived empirically by Yim et al. (J. Fluid Mech., vol. 897, 2020, A34). The asympt ...

Cambridge University Press2023

Lattice Green's function method for Atomistic/Continuum coupling

Ankit Gupta

Metal plasticity is an inherently multiscale phenomenon due to the complex long-range field of atomistic dislocations that are the primary mechanism for plastic deformation in metals. Atomistic/Continuum (A/C) coupling methods are computationally efficient ...

EPFL2023

Many-body screening effects in liquid water

Alfredo Pasquarello, Igor Reshetnyak, Arnaud Guillaume Lorin

The screening arising from many-body excitations is a crucial quantity for describing absorption and inelastic X-ray scattering (IXS) of materials. Similarly, the electron screening plays a critical role in state-of-the-art approaches for determining the f ...

Nature Portfolio2023

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

Data-driven design of organic electronic materials

Jacob Terence Blaskovits

Singlet fission (SF) is a multiexciton-generating process whereby an excited state singlet (S1) is converted into two lower-energy triplets (T1). The inclusion of a SF-capable material into a photovoltaic device offers the potential for the absorption of p ...

EPFL2023

Structures of the (Imidazole)(n)H+ ... Ar (n=1,2,3) complexes determined from IR spectroscopy and quantum chemical calculations

Valeriu Scutelnic

Here, we present new cryogenic infrared spectra of the (Imidazole) H-n(+) (n=1,2,3) ions. The data was obtained using helium tagging infrared predissociation spectroscopy. The new results were compared with the data obtained by Gerardi et al. (Chem. Phys. ...

SPRINGER/PLENUM PUBLISHERS2023

Role of stochastic noise and generalization error in the time propagation of neural-network quantum states

Giuseppe Carleo

Neural-network quantum states (NQS) have been shown to be a suitable variational ansatz to simulate out-of-equilibrium dynamics in two-dimensional systems using timedependent variational Monte Carlo (t-VMC). In particular, stable and accurate time propagat ...

SCIPOST FOUNDATION2022

A general and efficient framework for atomistic machine learning

Félix Benedito Clément Musil

Over the last two decades, many technological and scientific discoveries, ranging from the development of materials for energy conversion and storage through the design of new drugs, have been accelerated by the use of preliminary in silico experiments, to ...

EPFL2021

Evidence of a coupled electron-phonon liquid in NbGe2

Mathieu François Padlewski, Matthias Carsten Putzke, Philip Johannes Walter Moll, Hao Yang

Whereas electron-phonon scattering relaxes the electron's momentum in metals, a perpetual exchange of momentum between phonons and electrons may conserve total momentum and lead to a coupled electron-phonon liquid. Such a phase of matter could be a platfor ...

Nature Portfolio2021