54 citations · 160 across the 20 of their papers we have counts for
23 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…
Fully guaranteed and computable error bounds on the energy for periodic Kohn-Sham equations with convex density functionals
Andrea Bordignon, Geneviève Dusson, Éric 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…
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…
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…
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…
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…
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…
On basis set optimisation in quantum chemistry
Eric Cancès, Geneviève Dusson, Gaspard Kemlin +1
In this article, we propose general criteria to construct optimal atomic centered basis sets in quantum chemistry. We focus in particular on two criteria, one based on the ground-s…
Equivariant analytical mapping of first principles Hamiltonians to accurate and transferable materials models
Liwei Zhang, Berk Onat, Geneviève Dusson +5
We propose a scheme to construct predictive models for Hamiltonian matrices in atomic orbital representation from ab initio data as a function of atomic and bond environments. The…
Practical error bounds for properties in plane-wave electronic structure calculations
Eric Cancès, Geneviève Dusson, Gaspard Kemlin +1
We propose accurate computable error bounds for quantities of interest in plane-wave electronic structure calculations, in particular ground-state density matrices and energies, an…
Polynomial Approximation of Symmetric Functions
Markus Bachmayr, Geneviève Dusson, Christoph Ortner +1
We study the polynomial approximation of symmetric multivariate functions and of multi-set functions. Specifically, we consider , where ,…
Grassmann extrapolation of density matrices for Born-Oppenheimer molecular dynamics
Etienne Polack, Geneviève Dusson, Benjamin Stamm +1
Born-Oppenheimer Molecular Dynamics (BOMD) is a powerful but expensive technique. The main bottleneck in a density functional theory bomd calculation is the solution to the Kohn-Sh…
The Feshbach-Schur map and perturbation theory
Geneviève Dusson, Israel Sigal, Benjamin Stamm
This paper deals with perturbation theory for discrete spectra of linear operators. To simplify exposition we consider here self-adjoint operators. This theory is based on the Fesh…
An adaptive planewave method for electronic structure calculations
Beilei Liu, Huajie Chen, Geneviève Dusson +2
We propose an adaptive planewave method for eigenvalue problems in electronic structure calculations. The method combines a priori convergence rates and accurate a posteriori error…
Atomic Permutationally Invariant Polynomials for Fitting Molecular Force Fields
Alice Allen, Gábor Csányi, Geneviève Dusson +1
We introduce and explore an approach for constructing force fields for small molecules, which combines intuitive low body order empirical force field terms with the concepts of dat…
Guaranteed a posteriori bounds for eigenvalues and eigenvectors: multiplicities and clusters
Eric Cancès, Geneviève Dusson, Yvon Maday +2
This paper presents a posteriori error estimates for conforming numerical approximations of eigenvalue clusters of second-order self-adjoint elliptic linear operators with compact…
Analysis of the Feshbach-Schur method for the Fourier Spectral discretizations of Schr{ö}dinger operators
Geneviève Dusson, Israel Sigal, Benjamin Stamm
In this article, we propose a new numerical method and its analysis to solve eigenvalue problems for self-adjoint Schr{ö}dinger operators, by combining the Feshbach-Schur perturbat…
An approximation strategy to compute accurate initial density matrices for repeated self-consistent field calculations at different geometries
E. Polack, A. Mikhalev, Geneviève Dusson +2
Repeated computations on the same molecular system, but with different geometries, are often performed in quantum chemistry, for instance, in ab-initio molecular dynamics simulatio…
Atomic Cluster Expansion: Completeness, Efficiency and Stability
Genevieve Dusson, Markus Bachmayr, Gabor Csanyi +4
The Atomic Cluster Expansion (Drautz, Phys. Rev. B 99, 2019) provides a framework to systematically derive polynomial basis functions for approximating isometry and permutation inv…
Regularised Atomic Body-Ordered Permutation-Invariant Polynomials for the Construction of Interatomic Potentials
Cas van der Oord, Geneviève Dusson, Gabor Csanyi +1
We investigate the use of invariant polynomials in the construction of data-driven interatomic potentials for material systems. The "atomic body-ordered permutation-invariant polyn…
Discretization error cancellation in electronic structure calculation: a quantitative study
Eric Cancès, Geneviève Dusson
It is often claimed that error cancellation plays an essential role in quantum chemistry and first-principle simulation for condensed matter physics and materials science. Indeed,…