Zobrazeno 1 - 10
of 95
pro vyhledávání: '"DUSSON, GENEVIÈVE"'
Autor:
Bordignon, Andrea, Dusson, Geneviève, Cancès, Éric, Kemlin, Gaspard, Reyes, Rafael Antonio Lainez, Stamm, Benjamin
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 density functionals, which includes the reduced Hartree-Fock (rHF) mod
Externí odkaz:
http://arxiv.org/abs/2409.11769
Autor:
Taumhas, Yonah Conjungo, Dusson, Geneviève, Ehrlacher, Virginie, Lelièvre, Tony, Madiot, François
In the aim of reducing the computational cost of the resolution of parameter-dependent eigenvalue problems, a model order reduction (MOR) procedure is proposed. We focus on the case of non-self-adjoint generalized eigenvalue problems, such as the sta
Externí odkaz:
http://arxiv.org/abs/2311.13902
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 nonlinear reduced basis techniques for the approximation of parametric ei
Externí odkaz:
http://arxiv.org/abs/2307.15423
Autor:
Taumhas, Yonah Conjungo, Dusson, Geneviève, Ehrlacher, Virginie, Lelièvre, Tony, Madiot, François
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. To this end, we derive a posteriori error estimates for the eigenvalue
Externí odkaz:
http://arxiv.org/abs/2307.05978
Autor:
Pes, Federica, Polack, Ètienne, Mazzeo, Patrizia, Dusson, Geneviève, Stamm, Benjamin, Lipparini, Filippo
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 Born-Oppenheimer Molecular Dynamics simulations. The method shows excell
Externí odkaz:
http://arxiv.org/abs/2307.05653
Standard perturbation theory of eigenvalue problems consists of obtaining approximations of eigenmodes in the neighborhood of a Hamiltonian where the corresponding eigenmode is known. Nevertheless, if the corresponding eigenmodes of several nearby Ha
Externí odkaz:
http://arxiv.org/abs/2305.08151
Autor:
Dusson, Geneviève, Maday, Yvon
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 inelectronic structure calculations for the calculation of the ground s
Externí odkaz:
http://arxiv.org/abs/2303.01273
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 works extends what was proposed by Delon and Desolneux [A Wasserstein
Externí odkaz:
http://arxiv.org/abs/2301.07963
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-state one-body density matrix of the system and the other based on the
Externí odkaz:
http://arxiv.org/abs/2207.12190
Autor:
Zhang, Liwei, Onat, Berk, Dusson, Geneviève, McSloy, Adam, Anand, Gautam, Maurer, Reinhard J, Ortner, Christoph, Kermode, James R
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 scheme goes beyond conventional tight binding descriptions as it repre
Externí odkaz:
http://arxiv.org/abs/2111.13736