5 papers
Efficient construction of Lie group-equivariant and permutation-invariant spaces
Eloïse Barthelemy, Geneviève Dusson, Camille Hernandez +1
We introduce a practical construction of group-equivariant and permutation-invariant functions of variables given a finite-dimensional space stable with respect to the group ac…
Machine learning of electronic structure and atomistic properties from the external potential
Jigyasa Nigam, Tess Smidt, Geneviève Dusson
Electronic structure calculations remain a major bottleneck in atomistic simulations and, not surprisingly, have attracted significant attention in machine learning (ML). Most exis…
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…
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…
Fully guaranteed and computable error bounds on the energy for periodic Kohn-Sham equations with convex density functionals
Andrea Bordignon, Geneviève Dusson, Ãric Cancès +3
In this article, we derive fully guaranteed error bounds for the energy of convex nonlinear mean-field models. These results apply in particular to Kohn-Sham equations with convex…