Antoine Levitt

35
Documents

Publications

Publications

Machine learning assisted canonical sampling (MLACS)

Aloïs Castellano , Romuald Béjaud , Pauline Richard , Olivier Nadeau , Clément Duval et al.

Computer Physics Communications, 2025, 316, pp.109730. ⟨10.1016/j.cpc.2025.109730⟩

Article dans une revue hal-04854064v1
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A robust, open-source implementation of the locally optimal block preconditioned conjugate gradient for large eigenvalue problems in quantum chemistry

Tommaso Nottoli , Ivan Giannı̀ , Antoine Levitt , Filippo Lipparini

Theoretical Chemistry Accounts: Theory, Computation, and Modeling, In press, ⟨10.1007/s00214-023-03010-y⟩

Article dans une revue hal-04094087v1
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Computing photoionization spectra in Gaussian basis sets

Ivan Duchemin , Antoine Levitt

The Journal of Chemical Physics, 2023, 159 (8), ⟨10.1063/5.0160074⟩

Article dans une revue hal-04100359v1
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Efficient extraction of resonant states in systems with defects

Ivan Duchemin , Luigi Genovese , Eloïse Letournel , Antoine Levitt , Simon Ruget

Journal of Computational Physics, 2023, 477, pp.111928. ⟨10.1016/j.jcp.2023.111928⟩

Article dans une revue hal-03611185v2
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A priori error analysis of linear and nonlinear periodic Schrödinger equations with analytic potentials

Eric Cancès , Gaspard Kemlin , Antoine Levitt

Journal of Scientific Computing, 2023, 98 (1), pp.25. ⟨10.1007/s10915-023-02421-0⟩

Article dans une revue hal-03692851v3

A robust and efficient line search for self-consistent field iterations

Michael F. Herbst , Antoine Levitt

Journal of Computational Physics, 2022, 459, ⟨10.1016/j.jcp.2022.111127⟩

Article dans une revue hal-03359244v1

Hypocoercivity with Schur complements

Etienne Bernard , Max Fathi , Antoine Levitt , Gabriel Stoltz

Annales Henri Lebesgue, 2022, 5, pp.523-557. ⟨10.5802/ahl.129⟩

Article dans une revue hal-03033217v1
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Finite-size effects in response functions of molecular systems

Mi-Song Dupuy , Antoine Levitt

SMAI Journal of Computational Mathematics, 2022, 8, pp.273-294. ⟨10.5802/smai-jcm.87⟩

Article dans une revue hal-03145143v2
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Photoionization and core resonances from range-separated density-functional theory: General formalism and example of the beryllium atom

Karno Schwinn , Felipe Zapata , Antoine Levitt , Eric Cancès , Eleonora Luppi et al.

The Journal of Chemical Physics, 2022, 156 (22), pp.224106. ⟨10.1063/5.0091073⟩

Article dans une revue hal-03605574v2
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Practical error bounds for properties in plane-wave electronic structure calculations

Eric Cancès , Geneviève Dusson , Gaspard Kemlin , Antoine Levitt

SIAM Journal on Scientific Computing, 2022, 44 (5), ⟨10.1137/21M1456224⟩

Article dans une revue hal-03408321v2

Ab initio Canonical Sampling based on Variational Inference

Alois Castellano , Francois Bottin , Johann Bouchet , Antoine Levitt , Gabriel Stoltz

Physical Review B, 2022, 106 (16), pp.L161110. ⟨10.1103/PhysRevB.106.L161110⟩

Article dans une revue hal-03826195v1
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Convergence analysis of direct minimization and self-consistent iterations

Eric Cancès , Gaspard Kemlin , Antoine Levitt

SIAM Journal on Matrix Analysis and Applications, 2021, 42 (1), 243-274 (32 p.). ⟨10.1137/20M1332864⟩

Article dans une revue hal-02546060v2
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Coherent electronic transport in periodic crystals

Eric Cancès , Clotilde Fermanian Kammerer , Antoine Levitt , Sami Siraj-Dine

Annales Henri Poincaré, 2021, 22, pp.2643-2690. ⟨10.1007/s00023-021-01026-3⟩

Article dans une revue hal-02468564v2
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Screening in the finite-temperature reduced Hartree-Fock model

Antoine Levitt

Archive for Rational Mechanics and Analysis, 2020, 238 (2), pp.901-927. ⟨10.1007/s00205-020-01560-0⟩

Article dans une revue hal-01889411v2

A posteriori error estimation for the non-self-consistent Kohn-Sham equations

Michael F. Herbst , Antoine Levitt , Eric Cancès

Faraday Discussions, 2020, 224, pp.227-246. ⟨10.1039/D0FD00048E⟩

Article dans une revue hal-02557871v1

Black-box inhomogeneous preconditioning for self-consistent field iterations in density functional theory

Michael F. Herbst , Antoine Levitt

Journal of Physics: Condensed Matter, 2020, 33 (8), ⟨10.1088/1361-648X/abcbdb⟩

Article dans une revue hal-02929951v1

Numerical quadrature in the Brillouin zone for periodic Schrödinger operators

Eric Cancès , Virginie Ehrlacher , David Gontier , Antoine Levitt , Damiano Lombardi

Numerische Mathematik, 2020, 144, pp.479-526. ⟨10.1007/s00211-019-01096-w⟩

Article dans une revue hal-01796582v1

Variational formulation for Wannier functions with entangled band structure

Anil Damle , Antoine Levitt , Lin Lin

Multiscale Modeling and Simulation: A SIAM Interdisciplinary Journal, 2019, 17 (1), pp.167-191. ⟨10.1137/18M1167164⟩

Article dans une revue hal-01696529v1

Localised Wannier functions in metallic systems

Horia D. Cornean , David Gontier , Antoine Levitt , Domenico Monaco

Annales Henri Poincaré, 2019, 20 (4), pp.1367-1391. ⟨10.1007/s00023-019-00767-6⟩

Article dans une revue hal-01671848v1
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Numerical construction of Wannier functions through homotopy

David Gontier , Antoine Levitt , Sami Siraj-Dine

Journal of Mathematical Physics, 2019, 60, pp.031901. ⟨10.1063/1.5085753⟩

Article dans une revue hal-01955842v1
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Efficient spectral computation of the stationary states of rotating Bose-Einstein condensates by the preconditioned nonlinear conjugate gradient method

Xavier Antoine , Antoine Levitt , Qinglin Tang

Journal of Computational Physics, 2017, 343, pp.92-109. ⟨10.1016/j.jcp.2017.04.040⟩

Article dans une revue hal-01393094v1
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Convergence and Cycling in Walker-type Saddle Search Algorithms

Antoine Levitt , Christoph Ortner

SIAM Journal on Numerical Analysis, 2017, ⟨10.1137/16M1087199⟩

Article dans une revue hal-01350514v1

Robust determination of maximally-localized Wannier functions

Eric Cancès , Antoine Levitt , Gianluca Panati , Gabriel Stoltz

Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2017, 95, ⟨10.1103/PhysRevB.95.075114⟩

Article dans une revue hal-01323700v1
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Truncated Conjugate Gradient (TCG): an optimal strategy for the analytical evaluation of the many-body polarization energy and forces in molecular simulations

Félix Aviat , Antoine Levitt , Benjamin Stamm , Yvon Maday , Pengyu Ren et al.

Journal of Chemical Theory and Computation, 2017, 13 (1), pp.180-190. ⟨10.1021/acs.jctc.6b00981⟩

Article dans une revue hal-01395833v4
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Parallel eigensolvers in plane-wave Density Functional Theory

Antoine Levitt , Marc Torrent

Computer Physics Communications, 2015, 187, pp.98-105. ⟨10.1016/j.cpc.2014.10.015⟩

Article dans une revue hal-01323703v1
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Solutions of the multiconfiguration Dirac-Fock equations

Antoine Levitt

Reviews in Mathematical Physics, 2014, Accepté pour publication

Article dans une revue hal-00823185v3
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Convergence of gradient-based algorithms for the Hartree-Fock equations

Antoine Levitt

ESAIM: Mathematical Modelling and Numerical Analysis, 2012, 46 (06), pp.1321-1336. ⟨10.1051/m2an/2012008⟩

Article dans une revue hal-00626060v2
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Continuation of discrete breathers from infinity in a nonlinear model for DNA breathing

Guillaume James , Antoine Levitt , Cynthia Ferreira

Applicable Analysis, 2010, Mathematics of Nonlinear Lattices, 89 (9), pp.1447-1465. ⟨10.1080/00036810903437788⟩

Article dans une revue hal-00765599v1

Discrete breathers in a nonlinear model for DNA breathing

Guillaume James , Antoine Levitt , Cynthia Ferreira

Applicable Analysis, 2009, pp.article soumis

Article dans une revue hal-00396520v1