activity
20172026
most citedEquivariant analytical mapping of first principles Hamiltonians to accurate and transferable materials models

54 citations · 160 across the 20 of their papers we have counts for

collaborators
Showing 2023Show all

6 papers · 1 filter

math.NA2023

Reduced basis method for non-symmetric eigenvalue problems: application to the multigroup neutron diffusion equations

Yonah Conjungo Taumhas, Geneviève Dusson, Virginie Ehrlacher +2

In this article, we propose a reduced basis method for parametrized non-symmetric eigenvalue problems arising in the loading pattern optimization of a nuclear core in neutronics. T…

physics.chem-ph2023

A Quasi Time-Reversible scheme based on density matrix extrapolation on the Grassmann manifold for Born-Oppenheimer Molecular Dynamics

Federica Pes, Ètienne Polack, Patrizia Mazzeo +3

This article proposes a so-called Quasi Time-Reversible (QTR G-Ext) scheme based on Grassmann extrapolation of density matrices for an accurate calculation of initial guesses in Bo…

math.NA2023

Nonlinear reduced basis using mixture Wasserstein barycenters: application to an eigenvalue problem inspired from quantum chemistry

Maxime Dalery, Genevieve Dusson, Virginie Ehrlacher +1

The aim of this article is to propose a new reduced-order modelling approach for parametric eigenvalue problems arising in electronic structure calculations. Namely, we develop non…

math-ph2023★ 1 cited

A multipoint perturbation formula for eigenvalue problems

Geneviève Dusson, Louis Garrigue, Benjamin Stamm

Standard perturbation theory of eigenvalue problems consists of obtaining approximations of eigenmodes in the neighborhood of an operator where the corresponding eigenmode is known…

math.NA2023★ 8 cited

An overview of a posteriori error estimation and post-processingmethods for nonlinear eigenvalue problems

Geneviève Dusson, Yvon Maday

In this article, we present an overview of different a posteriori error analysis and postprocessing methods proposed in the context of nonlinear eigenvalue problems, e.g. arising i…

math.OC2023★ 1 cited

A Wasserstein-type metric for generic mixture models, including location-scatter and group invariant measures

Geneviève Dusson, Virginie Ehrlacher, Nathalie Nouaime

In this article, we study Wasserstein-type metrics and corresponding barycenters for mixtures of a chosen subset of probability measures called atoms hereafter. In particular, this…