Eric Cancès, Geneviève Dusson, Gaspard Kemlin, and Laurent Vidal,
On basis set optimisation in quantum chemistry,
preprint.
Geneviève Dusson, Virginie Ehrlacher, and Nathalie Nouaime,
A Wasserstein-type metric for generic mixture models, including location-scatter and group invariant measures,
preprint.
Markus Bachmayr, Geneviève Dusson, and Christoph Ortner,
Polynomial Approximation of Symmetric Functions,
preprint.
Articles
Eric Cancès, Geneviève Dusson, Gaspard Kemlin, and Antoine Levitt,
Practical error bounds for properties in plane-wave electronic structure calculations,
SIAM J. Sci. Comput. 44, B1312–B1340 (2022)
preprint, article.
Geneviève Dusson, Israel Michael Sigal, Benjamin Stamm,
Analysis of the Feshbach–Schur method for the Fourier spectral discretizations of Schrödinger operators,
Mathematics of Computations, Volume 92, Pages 217–249 (2023)
preprint, article.
Beilei Liu, Huajie Chen, Geneviève Dusson, Jun Fang, and Xingyu Gao,
An adaptive planewave method for electronic structure calculations,
Multiscale Modeling and Simulation 20, 524–550 (2022)
preprint, article.
Geneviève Dusson, Markus Bachmayr, Gábor Csányi, Ralf Drautz, Simon Etter, Cas van der Oord, and
Christoph Ortner,
Atomic Cluster Expansion: Completeness, Efficiency and Stability,
Journal of Computational Physics 454, 110946 (2022).
preprint,
article .
Etienne Polack, Geneviève Dusson, Benjamin Stamm, and Filippo Lipparini,
Grassmann Extrapolation of Density Matrices for Born–Oppenheimer Molecular Dynamics,
Journal of Chemical Theory and Computation, 17, 6965–6973 (2021).
preprint,
article.
Geneviève Dusson, Israel Michael Sigal, and Benjamin Stamm,
The Feshbach-Schur map and perturbation theory,
in The Ari Laptev Anniversary Volume,Partial Differential Equations, Spectral Theory, and Mathematical Physics, EMS
Series of Congress Reports, DOI 10.4171/ECR/18 (2021).
preprint,
article.
Alice Allen, Gábor Csányi, Geneviève Dusson, Christoph Ortner,
Atomic permutationally invariant polynomials for fitting molecular force fields,
Machine Learning: Science and Technology 2, 025017 (2021).
preprint,
article.
Eric Cancès, Geneviève Dusson, Yvon Maday, Benjamin Stamm, Martin Vohralík,
Guaranteed a posteriori bounds for eigenvalues and eigenvectors: multiplicities and clusters,
Mathematics of Computations 89, 2563–2611 (2020).
preprint,
article.
Eric Cancès, Geneviève Dusson, Yvon Maday, Benjamin Stamm, Martin Vohralík,
Post-processing of the planewave approximation
of Schrödinger equations. Part I: linear operators,
IMA Journal of Numerical Analysis, draa044 (2020).
preprint,
article.
Geneviève Dusson,
Post-processing of the planewave approximation
of Schrödinger equations. Part II: Kohn-Sham models,
IMA Journal of Numerical Analysis, draa052 (2020).
preprint,
article.
Etienne Polack, Aleksandr Mikhalev, Geneviève Dusson, Benjamin Stamm, Filippo Lipparini,
An approximation strategy to compute accurate
initial density matrices for repeated self-consistent field calculations at different geometries.
Molecular Physics,
e1779834, (2020).
preprint,
article.
Cas van der Oord, Geneviève Dusson, Gábor Csányi, and Christoph Ortner.
Regularised atomic body-ordered permutation-invariant polynomials
for the construction of interatomic potentials,
Machine Learning: Science and Technology, 1 (2020).
preprint,
article.
Eric Cancès, Geneviève Dusson, Yvon Maday, Benjamin Stamm, Martin Vohralík,
Guaranteed and robust a posteriori bounds for Laplace eigenvalues and eigenvectors: a unified
framework,
Numerische Mathematik, 140(4), 1033–1079 (2018).
preprint,
article.
Eric Cancès, Geneviève Dusson, Yvon Maday, Benjamin Stamm, Martin Vohralík,
Guaranteed and robust a posteriori bounds for Laplace eigenvalues and eigenvectors:
conforming approximations,
SIAM Journal on Numerical Analysis, 55 (2017), pp. 2228–2254.
preprint,
article.
Eric Cancès, Geneviève Dusson,
Discretization error cancellation in electronic structure calculation:
toward a quantitative study,
ESAIM: Mathematical Modelling and Numerical Analysis, 51 (2017), pp. 1617–1636.
preprint,
article.
Eric Cancès, Geneviève Dusson, Yvon Maday, Benjamin Stamm, Martin Vohralík,
A perturbation-method-based
post-processing for the planewave discretization of Kohn--Sham models,
Journal of Computational Physics 307 (2016) 446–459.
preprint,
article.
Geneviève Dusson, Yvon Maday,
A Posteriori Analysis of a Non-Linear Gross--Pitaevskii type Eigenvalue Problem,
IMA Journal of Numerical Analysis (2016), drw001.
preliminary version,
article.
Eric Cancès, Geneviève Dusson, Yvon Maday, Benjamin Stamm, Martin Vohralík,
A perturbation-method-based a posteriori estimator for the
planewave discretization of nonlinear Schrödinger equations
Comptes Rendus Mathematique, 352 (2014), pp. 941–946.
preprint,
article.
Other
Clémentine Courtès, Geneviève Dusson, Roméo Hatchi, Roberto Molina, Albert Thomas,
Compressed sensing pour l’imagerie radar, Semaine d'Etude Maths Entreprises, Paris, 12-16
janvier 2015,
report.
PhD thesis
Geneviève Dusson,
Error estimation for linear and nonlinear eigenvalue problems arising from electronic structure
calculation, thesis.
Videos
Five tutorials on a mathematical introducion to quantum chemistry,
the Hartree-Fock model, its discretization and post-Hartree-Fock methods,
on youtube.