Publications Peer reviewed articles (106) A parareal algorithm for ahighly oscillating Vlasov-Poisson system with reduced models for the coarse solving Auteurs: Laura Grigori, Sever Hirstoaga, Julien Salomon Publié dans: Computers and Mathematics with Applications, Issue Volume 130, 2023, Page(s) Pages 137-148, ISSN 1873-7668 Éditeur: Science Direct DOI: 10.1016/j.camwa.2022.12.004 Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields Using GPUs and Multi-GPU Systems Auteurs: Olivier Adjoua, Louis Lagardère, Luc-Henri Jolly, Arnaud Durocher, Thibaut Very, Isabelle Dupays, Zhi Wang, Théo Jaffrelot Inizan, Frédéric Célerse, Pengyu Ren, Jay W. Ponder, Jean-Philip Piquemal Publié dans: Journal of Chemical Theory and Computation, Issue 17/4, 2021, Page(s) 2034-2053, ISSN 1549-9618 Éditeur: American Chemical Society DOI: 10.1021/acs.jctc.0c01164 Computing surface reaction rates by Adaptive Multilevel Splitting combined with Machine Learning and Ab Initio Molecular Dynamics Auteurs: A. Anciaux-Sekadrian, M. Corral-Valero,T. Lelièvre, M. Moreaud, T. Pigeon, P. Raybaud, G. Stoltz Publié dans: Journal of Chemical Theory and Computation, Issue 19(12), 2023, Page(s) 3538–3550, ISSN 1549-9618 Éditeur: American Chemical Society DOI: 10.1021/acs.jctc.3c00280 Multiple projection MCMC algorithms on submanifolds Auteurs: Lelièvre, Tony; Stoltz, Gabriel; Zhang, Wei Publié dans: IMA Journal of Numerical Analysis, drac006, 2022 Éditeur: IMA Journal of Numerical Analysis, drac006 DOI: 10.48550/arxiv.2003.09402 A robust and efficient line search for self-consistent field iterations Auteurs: Michael F. Herbst; Antoine Levitt Publié dans: Journal of Computational Physics, Issue 00219991, 2022, Page(s) Volume 459, ISSN 0021-9991 Éditeur: Academic Press DOI: 10.48550/arxiv.2109.14018 Post-processing of the planewave approximation of Schrödinger equations. Part I: linear operators. Auteurs: E. Cancès, G. Dusson, Y. Maday, B. Stamm, M. Vohralík. Publié dans: IMA Journal of Numerical Analysis, 2020, ISSN 0000-0000 Éditeur: IMA Journal of Numerical Analysis DOI: 10.1093/imanum/draa044 Nuclear Quantum Effects in Liquid Water at Near Classical Computational Cost Using the Adaptive Quantum Thermal Bath. Auteurs: Nastasia Mauger; Thomas Plé; Louis Lagardère; Sara Bonella; Etienne Mangaud; Jean-Philip Piquemal; Jean-Philip Piquemal; Jean-Philip Piquemal; Simon Huppert Publié dans: "Journal of Physical Chemistry Letters, American Chemical Society, 2021, ⟨10.1021/acs.jpclett.1c01722⟩", 2021 Éditeur: ACS Publications DOI: 10.48550/arxiv.2102.00289 Generalized Many-Body Dispersion Correction through Random-phase Approximation for Chemically Accurate Density Functional Theory Auteurs: P. P. Poier, L. Lagardère, J.-P. Piquemal Publié dans: Phys. Chem. Lett, Issue 14, 6, 2023, Page(s) 1609–1617, ISSN 1948-7185 Éditeur: American Chemical Society DOI: 10.1021/acs.jpclett.2c03722 A probabilistic study of the kinetic Fokker–Planck equation in cylindrical domains Auteurs: Tony Lelièvre; Mouad Ramil; Julien Reygner Publié dans: Journal of Evolution Equations, 2022, Page(s) volume 22, Article number: 38 Éditeur: Journal of Evolution Equations DOI: 10.1007/s00028-022-00796-5 Autoencoders for dimensionality reduction in molecular dynamics: collective variable dimension, biasing and transition states Auteurs: Z. Belkacemi, M. Bianciotto, P. Gkeka, T. Lelièvre, H. Minoux, G. Stoltz, Publié dans: The Journal of Chemical Physics, Issue 159, 2023, Page(s) 024122, ISSN 1089-7690 Éditeur: AIP Publishing DOI: 10.48550/arxiv.2306.02935 Computationally driven discovery of SARS-CoV-2 Mpro inhibitors: from design to experimental validation Auteurs: L. El Khoury, Z. Jing, A. Cuzzolin, A. Deplano, D. Loco, B. Sattarov, F. Hédin, S. Wendeborn, C. Ho, D. El Ahdab, T. Jaffrelot Inizan, M. Sturlese, A. Sosic, M. Volpiana, A. Lugato, M. Barone, B. Gatto, M. Ludovica Macchia, M. Bellanda, R. Battistutta, C. Salata, I. Kondratov, R. Iminov, A. Khairulin, Y. Mykhalonok, A. Pochepko, V. Chashka-Ratushnyi , I. Kos, S. Moro, M. Montes, P. Ren, J. W. Pon Publié dans: Chem. Sc., Issue 13, 2022, Page(s) 3674-3687, ISSN 2041-6539 Éditeur: The Royal Society of Chemistry’s DOI: 10.1039/d1sc05892d Numerical stability and efficiency of response property calculations in density functional theory Auteurs: E. Cancès, M. Herbst, G. Kemlin, A. Levitt, B. Stamm Publié dans: Letters in Mathematical Physics, Issue 113, article number 21, 2023, Page(s) 1–32., ISSN 1573-0530 Éditeur: Springer DOI: 10.1007/s11005-023-01645-3 DFTK: A Julian approach for simulating electrons in solids. JuliaCon Proceedings Auteurs: Michael F. Herbst, Antoine Levitt, Eric Cancès Publié dans: JuliaCon Proceedings, Issue 3, 69, 2021, ISSN 2642-4029 Éditeur: Cambridge MA: JuliaCon DOI: 10.21105/jcon.00069 The adaptive biasing force algorithm with non-conservative forces and related topics Auteurs: Tony Lelièvre, Lise Maurin, Pierre Monmarché Publié dans: ESAIM: M2AN 56 (, 2022, Page(s) 529–564 Éditeur: ESAIM: M2AN DOI: 10.48550/arxiv.2102.09957 Raising the Performance of the Tinker-HP Molecular Modeling Package [Article v1.0] Auteurs: L.-H. Jolly, A. Duran, L. Lagardère, J. W. Ponder, P. Ren, J.-P. Piquemal. Publié dans: Living Journal of Computational Molecular Science, University of Colorado Boulder, 2019, ISSN 0000-0000 Éditeur: Living Journal of Computational Molecular Science, University of Colorado Boulder DOI: 10.33011/livecoms.1.2.10409 Generative methods for sampling transition paths in molecular dynamics Auteurs: T. Lelièvre, G. Robin, I. Sekkat, G. Stoltz, G. Victorino Cardoso Publié dans: ESAIM: PROCEEDINGS AND SURVEYS, Issue Vol. 73, p. 238-256, 2023, Page(s) p. 238-256, ISSN 2267-3059 Éditeur: EDP Sciences DOI: 10.48550/arxiv.2205.02818 Weighted L2-contractivity of Langevin dynamics with singular potentials Auteurs: E. Camrud, D. P. Herzog, G. Stoltz, M. Gordina, Publié dans: Nonlinearity, 2022, Page(s) 35, 998 Éditeur: IOP Publishing DOI: 10.48550/arxiv.2104.10574 Convergence analysis of direct minimization and self-consistent iterations Auteurs: Eric Cancès, Gaspard Kemlin, Antoine Levitt Publié dans: SIAM Journal on Matrix Analysis and Applications, Issue Volume 42, Issue 1, 2020, Page(s) 243–274. (32 pages), ISSN 0895-4798 Éditeur: Society for Industrial and Applied Mathematics DOI: 10.1137/20m1332864 Smooth Particle Mesh Ewald-integrated stochastic Lanczos Many-body Dispersion algorithm Auteurs: P. P. Poier, L. Lagardère, J.-P. Piquemal Publié dans: J. Chem. Phys., Issue 159, 154109, 2023, ISSN 1089-7690 Éditeur: AIP Publishing DOI: 10.1063/5.0166476 Gator: A Python-driven program for spectroscopy simulations using correlated wave functions Auteurs: Dirk R. Rehn; Zilvinas Rinkevicius; Zilvinas Rinkevicius; Michael F. Herbst; Xin Li; Maximilian Scheurer; Manuel Brand; Adrian L. Dempwolff; Iulia Emilia Brumboiu; Thomas Fransson; Thomas Fransson; Andreas Dreuw; Patrick Norman Publié dans: WIREs Computational Molecular Science, 2021, Page(s) Volume11, Issue6 Éditeur: WIREs Computational Molecular Science DOI: 10.1002/wcms.1528 Overdamped limit at stationarity for non-equilibrium Langevin diffusions Auteurs: Pierre Monmarché, Mouad Ramil Publié dans: Electron. Commun, 2022 Éditeur: Project Euclid DOI: 10.1214/22-ecp447 Building Kohn-Sham potentials for ground and excited states Auteurs: Louis Garrigue Publié dans: Archive for Rational Mechanics and Analysis volume 245, pages949–1003 (2022), 2022, Page(s) volume 245, pages949–1003 (2022) Éditeur: Springer DOI: 10.48550/arxiv.2101.01127 ANKH: A Generalized O(N) Interpolated Ewald Strategy for Molecular Dynamics Simulations Auteurs: I. Chollet, L. Lagardère, J.-P. Piquemal Publié dans: J. Chem. Theory. Comput., Issue 19, 10, 2023, Page(s) 2887–2905, ISSN 1549-9618 Éditeur: American Chemical Society DOI: 10.1021/acs.jctc.3c00015 Coherent Electronic Transport in Periodic Crystals Auteurs: Eric Cancès; Clotilde Fermanian Kammerer; Antoine Levitt; Sami Siraj-Dine Publié dans: Annales Henri Poincaré volume 22, 2021, Page(s) pages 2643–2690 Éditeur: Springer DOI: 10.1007/s00023-021-01026-3 Nonlinear compressive reduced basis approximation for PDE's A Auteurs: A Cohen, C Farhat, A Somacal, Y Maday Publié dans: Comptes Rendus Mécanique, 2023, Page(s) pp. 1-18, ISSN 1873-7234 Éditeur: Académie des sciences_ Institut de France Molecular Dynamics using Non-variational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation and Application to the Bond Capacity Model. Auteurs: Poier Pier Paolo, L. Lagardère, J.-P. Piquemal, F. Jensen. Publié dans: Journal of Chemical Theory and Computation, American Chemical Society, 2019, ISSN 0000-0000 Éditeur: Journal of Chemical Theory and Computation, American Chemical Society DOI: 10.1021/acs.jctc.9b00721 Accurate biomolecular simulations account for electronic polarization. Auteurs: J. Melcr, J.-P. Piquemal Publié dans: Frontiers in Molecular Biosciences, Frontiers Media, 2019, 6, pp.143., 2019, ISSN 0000-0000 Éditeur: Frontiers in Molecular Biosciences DOI: 10.3389/fmolb.2019.00143 NCIPLOT4: fast, robust and quantitative analysis of noncovalent interactions. Auteurs: R. Boto, F. Peccati, R. Laplaza, C. Quan, A. Carbone, J.-P. Piquemal, Y. Maday, J. Contreras-Garcia Publié dans: Journal of Chemical Theory and Computation, American Chemical Society, Issue 00000000, 2020, ISSN 0000-0000 Éditeur: Journal of Chemical Theory and Computation, American Chemical Society DOI: 10.1021/acs.jctc.0c00063 Practical error bounds for properties in plane-wave electronic structure calculations Auteurs: Eric Cancès, Geneviève Dusson, Gaspard Kemlin , Antoine Levitt Publié dans: SIAM Journal on Scientific Computing, Issue Vol. 44, Iss. 5, 2022, ISSN 1064-8275 Éditeur: Society for Industrial and Applied Mathematics DOI: 10.1137/21m1456224 Hypocoercivity with Schur complements Auteurs: Bernard, Etienne; Fathi, Max; Levitt, Antoine; Stoltz, Gabriel Publié dans: Annales Henri Lebesgue, 2022, Page(s) Annales Henri Lebesgue, Volume 5 (2022), pp. 523-557 Éditeur: Annales Henri Lebesgue DOI: 10.48550/arxiv.2003.00726 Numerical algorithms for high-performance computational science Auteurs: Dongarra, Laura Grigori, Nicholas J. Higham Publié dans: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Issue Volume 378 Issue 2166 pp.20190066. ⟨10.1098/rsta.2019.0), 2020, ISSN 0000-0000 Éditeur: The Royal Society Publishing DOI: 10.1098/rsta.2019.0066 Guaranteed a posteriori bounds for eigenvalues and eigenvectors: multiplicities and clusters Auteurs: E. Cancès, G. Dusson, Y. Maday, B. Stamm, M. Vohralík Publié dans: Mathematics of Computation, 2020, ISSN 0025-5718 Éditeur: American Mathematical Society DOI: 10.1090/mcom/3549 Analysis of the Single Reference Coupled Cluster Method for Electronic Structure Calculations: The Full Coupled Cluster Equations Auteurs: M Hassan, Y Maday, Y Wang Publié dans: ESAIM: M2AN, Issue 57, 2023, Page(s) 545–583, ISSN 2804-7214 Éditeur: Springer link DOI: 10.1051/m2an/2022099 Simple derivation of moiré-scale continuous models for twisted bilayer graphene Auteurs: Éric Cancès; Louis Garrigue; David Gontier Publié dans: PHYSICAL REVIEW B, Issue 11, Phys. Rev. B 107, Issue 15,, 2023, Page(s) 155403, ISSN 2469-9969 Éditeur: American Physical Society (APS) DOI: 10.1103/physrevb.107.155403 CP-TT: using TT-SVD to greedily construct a Canonical Polyadic tensor approximation Auteurs: Ehrlacher, Virginie; Fuente-Ruiz, Maria; Lombardi, Damiano Publié dans: Molecules, 2022 Éditeur: Molecules DOI: 10.48550/arxiv.2011.09725 SoTT: greedy approximation of a tensor as a sum of Tensor Trains Auteurs: Virginie Ehrlacher; Maria Fuente Ruiz; Damiano Lombardi Publié dans: SIAM Journal on Scientific Computing, Society for Industrial and Applied Mathematics, In press, 2021, Page(s) Vol. 44, Iss. 210.1137/20M1381472 Éditeur: SIAM DOI: 10.1137/20m1381472 On basis set optimization in quantum chemistry Auteurs: E. Cancès, G. Dusson, G. Kemlin, L. Vidal Publié dans: ESAIM: Proceedings and Surveys, Issue Vol. 73, 2023, Page(s) 107-129, ISSN 2267-3059 Éditeur: EDP Sciences DOI: 10.48550/arxiv.2207.12190 Development of the Quantum Inspired SIBFA Many-Body Polarizable Force Field: I. Enabling Condensed Phase Molecular Dynamics Simulations Auteurs: S. Naseem Kahn, L. Lagardère, C. Narth, G. A. Cisneros, P. Ren, N. Gresh, J.-P. Piquemal, Publié dans: J. Chem. Theory Comput, Issue 18, 6, 2022, Page(s) 3607–3621, ISSN 1549-9618 Éditeur: American Chemical Society DOI: 10.1021/acs.jctc.2c00029 Convergence of the kinetic annealing for general potentials Auteurs: L. Journel, P. Monmarché Publié dans: Electron. J. Probab, Issue vol. 27article no. 159, 2022, Page(s) pp. 1–37, ISSN 1083-6489 Éditeur: Institute of Mathematical Statistics DOI: 10.1214/22-ejp891 Extension of the trotterized unitary coupled cluster to triple excitations Auteurs: M Haidar, MJ Rancic, Y Maday, JP Piquemal Publié dans: The Journal of Physical Chemistry, Issue A 127 (15), 2023, Page(s) 3543-3550, ISSN 1089-7690 Éditeur: AIP Publishing DOI: 10.1021/acs.jpca.3c01753 A posteriori error estimation for the non-self consistent Kohn-Sham equations. Auteurs: M. F. Herbst, A. Levitt, E. Cancès. Publié dans: Faraday Discussions, 2020, ISSN 0000-0000 Éditeur: Faraday Discussions DOI: 10.1039/d0fd00048e Atomistic Polarizable Embeddings: Energy, Dynamics, Spectroscopy, and Reactivity. Auteurs: Daniele Loco; Louis Lagardère; Olivier Adjoua; Jean-Philip Piquemal; Jean-Philip Piquemal; Jean-Philip Piquemal Publié dans: "Accounts of Chemical Research, American Chemical Society, 2021, ⟨10.1021/acs.accounts.0c00662⟩", 2021 Éditeur: ACS DOI: 10.1021/acs.accounts.0c00662 Numerical quadrature in the Brillouin zone for periodic Schrödinger operators Auteurs: Eric Cancès, Virginie Ehrlacher, David Gontier, Antoine Levitt, Damiano Lombardi Publié dans: Springer Link, Issue Numerische Mathematik volume 144, pages479–526(2020), 2020, ISSN 0000-0000 Éditeur: Springer Link DOI: 10.1007/s00211-019-01096-w Solvation Effects Drive the Selectivity in Diels-Alder Reaction Under Hyperbaric Conditions. Auteurs: Tony Lelièvre, Gabriel Stoltz, Wei Zhang. Publié dans: Chemical Communications. Issue 49, 2020, ISSN 0000-0000 Éditeur: Chemical Communications DOI: 10.1039/d0cc01938k Implementation of Geometry Dependent Charge Flux into Polarizable AMOEBA+ Potential Auteurs: C. Liu, J.-P. Piquemal, P. Ren. Publié dans: Journal of Physical Chemistry Letters, American Chemical Society, 2019, ISSN 0000-0000 Éditeur: ACS Publications DOI: 10.1021/acs.jpclett.9b03489 Black-box inhomogeneous preconditioning for self-consistent field iterations in density functional theory Auteurs: Michael F. Herbst; Antoine Levitt Publié dans: Journal of Physics: Condensed Matter, Issue 1361648X, 2020, ISSN 1361-648X Éditeur: IOP SCIENCE DOI: 10.1088/1361-648x/abcbdb Scaling limits for the generalized Langevin equation Auteurs: G. Pavliotis, G. Stoltz, U. Vaes Publié dans: Springer Link, Issue 00000000, 2020, ISSN 0000-0000 Éditeur: Springer Link DOI: 10.1007/s00332-020-09671-4 Accurate Deep Learning-aided Density-free Strategy for Many-Body Dispersion-corrected Density Functional Theory Auteurs: Pier Paolo Poier; Théo Jaffrelot Inizan; Olivier Adjoua; Louis Lagardère; Jean-Philip Piquemal Publié dans: Journal of Physical Chemistry Letters, American Chemical Society,, 2022, Page(s) pp.4381-4388 Éditeur: ACS Publishing DOI: 10.48550/arxiv.2203.15739 Improvement of the Gaussian Electrostatic Model by Separate Fitting of Coulomb and Exchange-Repulsion Densities and Implementation of a new Dispersion term Auteurs: S. Naseem-Khan,J.-P. Piquemal, G. A. Cisneros Publié dans: J. Chem. Phys., Issue 155, 194103, 2021, ISSN 1089-7690 Éditeur: AIP Publishing DOI: 10.1063/5.0072380 Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field Auteurs: Rae A. Corrigan, Guowei Qi, Andrew C. Thiel, Jack R. Lynn, Brandon D. Walker, Thomas L. Casavant, Louis Lagardere, Jean-Philip Piquemal, Jay W. Ponder, Pengyu Ren, Michael J. Schnieders Publié dans: Journal of Chemical Theory and Computation, Issue 17/4, 2021, Page(s) 2323-2341, ISSN 1549-9618 Éditeur: American Chemical Society DOI: 10.1021/acs.jctc.0c01286 Adaptive Hierarchical Subtensor Partitioning for Tensor Compression Auteurs: Virginie Ehrlacher, Laura Grigori, Damiano Lombardi, Hao Song Publié dans: SIAM Journal on Scientific Computing, Issue 43/1, 2021, Page(s) A139-A163, ISSN 1064-8275 Éditeur: Society for Industrial and Applied Mathematics DOI: 10.1137/19m128689x Ab initio canonical sampling based on variational inference Auteurs: A. Castellano, F. Bottin, J. Bouchet, A. Levitt, G. Stoltz Publié dans: Physical Review B, Issue 106, 2022, Page(s) L161110, ISSN 2469-9969 Éditeur: American Physical Society DOI: 10.1103/physrevb.106.l161110 Assessment of SAPT and Supermolecular EDA Approaches for the Development of Separable and Polarizable Force Fields Auteurs: Sehr Naseem-Khan, Nohad Gresh, Alston J. Misquitta, Jean-Philip Piquemal Publié dans: Journal of Chemical Theory and Computation, 2020, ISSN 1549-9618 Éditeur: American Chemical Society DOI: 10.1021/acs.jctc.0c01337 Mathematical foundations for the Parallel Replica algorithm applied to the underdamped Langevin dynamics Auteurs: T. Lelièvre, M. Ramil and J. Reygner Publié dans: MRS Communications, 2022, Page(s) Vol. 12, pp. 454–459 Éditeur: Springer DOI: 10.1557/s43579-022-00207-3 Second-Order Homogenization of Periodic Schrödinger Operators with Highly Oscillating Potentials Auteurs: E. Cancès, L. Garrigue, D. Gontier Publié dans: SIAM Journal on Mathematicla Analysis, Issue Vol. 55, Iss. 3, 2023, ISSN 1095-7154 Éditeur: Society for Industrial and Applied Mathematics Publications DOI: 10.1137/22m1478446 Tensor approximation of the self-diffusion matrix of tagged particle processes Auteurs: Jad Dabaghi, Virginie Ehrlacher, Christoph Strössner Publié dans: Journal of Computational Physics, Issue Volume 480, 2023, Page(s) 112017, ISSN 0021-9991 Éditeur: Academic Press DOI: 10.1016/j.jcp.2023.112017 Van der Waals interactions between two hydrogen atoms: The next orders Auteurs: E. Cancès, R. Coyaud, L.R. Scott Publié dans: Communications Mathematical Sciences, Issue 21, 2023, Page(s) 915–948, ISSN 1945-0796 Éditeur: International Press DOI: 10.48550/arxiv.2007.04227 Adaptive force biasing algorithms: new convergence results and tensor approximations of the bias Auteurs: Virginie Ehrlacher, Tony Lelièvre, Pierre Monmarché Publié dans: The Annals of Applied Probability, Issue 32(5), 2022, Page(s) 3850-3888, ISSN 2168-8737 Éditeur: Institute of Mathematical Statistics DOI: 10.48550/arxiv.2007.09941 Photoionization and core resonances from range-separated time-dependent density-functional theory for open-shell states: Example of the lithium atom Auteurs: J. Toulouse, K. Schwinn, F. Zapata, A. Levitt, E. Cancès and E. Luppi Publié dans: J. Chem. Phys., Issue Volume 157, Issue 24 (244104), 2022, ISSN 1089-7690 Éditeur: AIP Publising DOI: 10.1063/5.0134645 Variational projector-augmented wave method: a full-potential approach for electronic structure calculations in solid-state physics Auteurs: M. S. Dupuy Publié dans: Journal of Computational Physics, Issue 00000000, 2021, ISSN 0000-0000 Éditeur: ScienceDirect DOI: 10.1016/j.jcp.2021.110510 A parareal Monte Carlo algorithm for parabolic problems hybrid Auteurs: J Dabaghi, Y Maday, A Zoia Publié dans: Journal of Computational and Applied Mathematics 420, 114800, Issue 420, 2023, Page(s) 114800, ISSN 0377-0427 Éditeur: Elsevier BV DOI: 10.1016/j.cam.2022.114800 Efficient and Accurate Description of Diels-Alder Reactions using Density Functional Theory Auteurs: D. Loco, I. Chataignier, J.-P. Piquemal, R. Spezia Publié dans: Chem. Phys. Chem., Issue Volume23, Issue18, e202200349, 2022, ISSN 1439-7641 Éditeur: Chemistry Europe DOI: 10.1002/cphc.202200349 High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling Auteurs: Théo Jaffrelot Inizan; Frédéric Célerse; Olivier Adjoua; Dina El Ahdab; Luc-Henri Jolly; Chengwen Liu; Pengyu Ren; Matthieu Montes; Nathalie Lagarde; Louis Lagardère; Pierre Monmarché; Jean-Philip Piquemal Publié dans: J. Chem. Science Chem. Sci., 2021,12,, Issue 20416539, 2021, Page(s) 4889-4907, ISSN 2041-6539 Éditeur: Publishing DOI: 10.26434/chemrxiv.13003166.v2 DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science Auteurs: Andrew M. Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Ba´lint Aradi, Alexei V. Arbuznikov, Paul W. Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cance`s, Emily A. Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, T. Daniel Crawford, Frank De Proft, John F. Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Laura Gagl Publié dans: Physical Chemistry Chemical Physics, Issue Issue 47 Phys. Chem. Chem. Phys., 2022, 24 (47), 2022, Page(s) 28700-28781, ISSN 1463-9076 Éditeur: Royal Society of Chemistry DOI: 10.1039/d2cp02827a Frequency and field-dependent response of confined electrolytes from Brownian dynamics simulations Auteurs: T. Hoang Ngoc Minh, G. Stoltz, B. Rotenberg Publié dans: The Journal of Chemical Physics, Issue Vol. 158, Issue 10, 2023, Page(s) 4103, ISSN 1089-7690 Éditeur: AIP Publishing DOI: 10.1063/5.0139258 Velocity jump processes: an alternative to multi-time-step methods for faster and accurate molecular dynamics simulations. Auteurs: P. Monmarché, J. Weisman, L. Lagardère, J.-P. Piquemal. Publié dans: AIP The Journal of Chemical Physics, 2020, ISSN 0000-0000 Éditeur: AIP The Journal of Chemical Physics DOI: 10.1063/5.0005060 Directed message passing based on attention for prediction of molecular properties Auteurs: G Chen, Y Maday Publié dans: Computational Materials Science, Issue Volume 229, 2023, Page(s) 112443, ISSN 0927-0256 Éditeur: Elsevier BV DOI: 10.1016/j.commatsci.2023.112443 Interfacial Water Many-body Effects Drive Structural Dynamics and Allosteric interactions in SARS-CoV-2 Main Protease Dimerization Interface Auteurs: D. El Ahdab, L. Lagardère, T. Jaffrelot Inizan, F. Célerse, C. Liu, O. Adjoua, L.H. Jolly, N. Gresh, Z. Hobaika, P. Ren, R. G. Maroun,J.-P. Piquemal Publié dans: The Journal of Physical Chemistry Letters, 2021, Page(s) 12, 26, 6218–6226, ISSN 1948-7185 Éditeur: American Chemical Society DOI: 10.1021/acs.jpclett.1c01460 Mobility Estimation for Langevin Dynamics Using Control Variates Auteurs: G. A. Pavliotis, G. Stoltz, U. Vaes, Publié dans: Mutiscale Modeling & Simulation, Issue Vol. 21 Issue 2, 2023, Page(s) 680-715, ISSN 1540-3467 Éditeur: Society for Industrial and Applied Mathematics DOI: 10.1137/22m1504378 Analysis of an Adaptive Biasing Force method based on self-interacting dynamics Auteurs: Michel Benaïm, Charles-Edouard Bréhier, Pierre Monmarché Publié dans: Electronic Journal of Probability, Issue Vol.25 • 2020, 2020, ISSN 0000-0000 Éditeur: Electronic Journal of Probability DOI: 10.1214/20-ejp490 Quantum-Chemistry based design of halobenzene derivatives with augmented affinities for the HIV-1 viral G4/C16 base-pair. Auteurs: P. El Darazi, L. El Khoury, K. El Hage, R. Maroun, Z. Hobaika, J.-P. Piquemal, N. Gresh. Publié dans: Theoretical and Computational Chemistry, 2019, ISSN 0000-0000 Éditeur: Theoretical and Computational Chemistry DOI: 10.3389/fchem.2020.00440 Combining machine-learned and empirical force fields with the parareal algorithm: application to the diffusion of atomistic defects, à paraître dans Comptes Rendus Mécanique Auteurs: O. Gorynina, F. Legoll, T. Lelièvre, D. Perez Publié dans: Comptes Rendus Mécanique, 2023, Page(s) pp. 1-25, ISSN 1873-7234 Éditeur: Académie des sciences_ Institut de France DOI: 10.48550/arxiv.2212.10508 Quantifying the error of the core-valence separation approximation. Auteurs: M. F. Herbst, T. Fransson. Publié dans: The Journal of Chemical Physics, Issue Volume 153, Issue 5 > 10.1063/5.0013538, 2020, ISSN 0000-0000 Éditeur: The Journal of Chemical Physics DOI: 10.1063/5.0013538 Chasing Collective Variables Using Autoencoders and Biased Trajectories Auteurs: Zineb Belkacemi; Paraskevi Gkeka; Tony Lelièvre; Gabriel Stoltz Publié dans: "Journal of Chemical Theory and Computation, American Chemical Society, 2022, 18 (1), pp.59-78. ⟨10.1021/acs.jctc.1c00415⟩", 2022 Éditeur: ACS Publishing DOI: 10.1021/acs.jctc.1c00415 Constrained overdamped Langevin dynamics for symmetric multimarginal optimal transportation Auteurs: Alfonsi, Aur��lien; Coyaud, Rafa��l; Ehrlacher, Virginie Publié dans: MAS Mathematical Models and Methods in Applied Sciences, Issue 02182025, 2022, Page(s) Vol. 32, No. 03, pp. 403-455, ISSN 0218-2025 Éditeur: World Scientific Publishing Co DOI: 10.1142/s0218202522500105 Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein (NCp7) using Extensive Polarizable Force Field Free-Energy Simulations. Auteurs: L. El Khoury, F. Célerse, Louis Lagardère, L.-.H Jolly, E. Derat, Z. Hobaika, R. Maroun, P. Ren, S. Bouaziz, N. Gresh, J.-P. Piquemal. Publié dans: Journal of Chemical Theory and Computation, 2020, ISSN 0000-0000 Éditeur: Journal of Chemical Theory and Computation DOI: 10.1021/acs.jctc.9b01204 Some Formal Tools for Computer Arithmetic: Flocq and Gappa Auteurs: S. Boldo, G. Melquiond Publié dans: IEEE 28th Symposium on Computer Arithmetic (ARITH), 2021, pp. 111-114, 2021, Page(s) pp. 111-114 Éditeur: IEEE 28th Symposium on Computer Arithmetic (ARITH) DOI: 10.1109/arith51176.2021.00031 Improving Condensed Phase Water Dynamics with Explicit Nuclear Quantum Effects: the Polarizable Q-AMOEBA Force Field Auteurs: N. Mauger, T. Plé, L. Lagardère, S. Huppert, J.-P. Piquemal, J. Publié dans: J. Phys. Chem. B, 126, 43, Issue 126, 43, 2022, Page(s) 8813–8826, ISSN 1439-7641 Éditeur: Chemistry Europe DOI: 10.1021/acs.jpcb.2c04454 Scalable Hybrid Deep Neural Networks/Polarizable Potentials Biomolecular Simulations including long-range effects Auteurs: T. Jaffrelot Inizan, T. Plé, O. Adjoua, P. Ren, H. Gökcan, O. Isayev, L. Lagardère, J.-P. Piquemal Publié dans: Chem. Sci., Issue 14, 2023, Page(s) 5438-5452, ISSN 2041-6539 Éditeur: The Royal Society of Chemistry’s DOI: 10.1039/d2sc04815a Geometric ergodicity of the Bouncy Particle Sampler Auteurs: Alain Durmus, Arnaud Guillin, Pierre Monmarché Publié dans: The Annals of Applied Probability, Issue 30/5, 2020, ISSN 1050-5164 Éditeur: Institute of Mathematical Statistics DOI: 10.1214/19-aap1552 Factorized structure of the long-range two-electron integrals tensor and its application in quantum chemistry Auteurs: S. Badreddine, I. Chollet, L. Grigori Publié dans: Journal of Computational Physics, Issue Vol. 493, 112460, 2023, ISSN 0021-9991 Éditeur: Academic Press DOI: 10.1016/j.jcp.2023.112460 Insights into the ππ - ππ interaction driven non-covalent functionalization of carbon nanotubes of various diameters by conjugated fluorene and carbazole copolymers Auteurs: Robert Benda, Gaël Zucchi, Eric Cancès, Bérengère Lebental Publié dans: AIP The Journal of Chemical Physics, Issue Volume 152, Issue 6 > 10.1063/1.5133634, 2020, ISSN 0000-0000 Éditeur: AIP The Journal of Chemical Physics DOI: 10.1063/1.5133634 Bounding the Round-Off Error of the Upwind Scheme for Advection Auteurs: L. B. Salem-Knapp, S. Boldo, W. Weens Publié dans: IEEE Transactions on Emerging Topics in Computing, 2022, Page(s) vol. 10, no. 3, pp. 1253-1262 Éditeur: IEEE Transactions on Emerging Topics in Computing DOI: 10.1109/tetc.2022.3191472 Spectrometric and computational studies of the binding of HIV-1 integrase inhibitors to viral DNA extremities Auteurs: L. El-Khoury, K. El Hage, J.-P. Piquemal, S. Fermandjian, R. Maroun, N. Gresh, Z. Hobaika. Publié dans: PeerJ Physical Chemistry, PeerJ, 2019, 1, pp.e6., 2019, ISSN 0000-0000 Éditeur: PeerJ Physical Chemistry DOI: 10.7717/peerj-pchem.6 Multi-center decomposition of molecular densities: a mathematical perspective Auteurs: Robert Benda; Eric Cancès; Virginie Ehrlacher; Benjamin Stamm Publié dans: J Chem Phys. 156(16):164107, Issue 00000000, 2022, ISSN 0000-0000 Éditeur: AIP DOI: 10.48550/arxiv.2109.03304 Force-Field-Enhanced Neural Network Interactions: from Local Equivariant Embedding to Atom-in-Molecule properties and long-range effects Auteurs: T. Plé, L. Lagardère, J.-P. Piquemal Publié dans: Chem. Sci., 2023, ISSN 2041-6539 Éditeur: The Royal Society of Chemistry’s DOI: 10.1039/d3sc02581k NCIPLOT and the analysis of noncovalent interactions using the reduced density gradient Auteurs: R. Laplaza, F. Peccati, R. Boto, C. Quan, A. Carbone, J.-P. Piquemal, Y. Maday, J. Contreras-Garcia Publié dans: WIREs Computational Molecular Science, Issue 00000000, 2020, ISSN 0000-0000 Éditeur: WIREs Computational Molecular Science DOI: 10.1002/wcms.1497 Development of the Quantum Inspired SIBFA Many-Body Polarizable Force Field: Enabling Condensed Phase Molecular Dynamics Simulations Auteurs: Sehr Naseem-Khan; Louis Lagardère; Christophe Narth; G. Andrés Cisneros; Pengyu Ren; Nohad Gresh; Jean-Philip Piquemal Publié dans: 18, 6, 3607–3621 Article associé dans chemistry news, 2022 Éditeur: Chemistry News DOI: 10.48550/arxiv.2201.00804 O(N) Stochastic Evaluation of Many-Body van der Waals Energies in Large Complex Systems Auteurs: Pier Paolo Poir; Louis Lagardère; Jean-Philip Piquemal Publié dans: Journal of Chemical Theory and Computation, American Chemical Society,, 2022, Page(s) 8 (3), pp.1633-1645 Éditeur: ACS Publishing DOI: 10.1021/acs.jctc.1c01291 Efficient Extraction of Resonant States in Systems with Defects Auteurs: Ivan Duchemin; Luigi Genovese; Eloïse Letournel; Antoine Levitt; Simon Ruget Publié dans: Journal of Computational Physics, Volume 477, 15 March 2023, 111928, Issue 13, 2023, ISSN 0021-9991 Éditeur: Academic Press DOI: 10.1016/j.jcp.2023.111928 High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling Auteurs: Théo Jaffrelot Inizan, Frédéric Célerse, Olivier Adjoua, Dina El Ahdab, Luc-Henri Jolly, Chengwen Liu, Pengyu Ren, Matthieu Montes, Nathalie Lagarde, Louis Lagardère, Pierre Monmarché, Jean-Philip Piquemal Publié dans: Chemical Science, Issue 12/13, 2021, Page(s) 4889-4907, ISSN 2041-6520 Éditeur: Royal Society of Chemistry DOI: 10.1039/d1sc00145k The Adaptive Biasing Force algorithm with non-conservative forces and related topics Auteurs: Tony Lelièvre, Lise Maurin, Pierre Monmarché Publié dans: ESAIM: M2AN, 2022, Page(s) Vol. 56, No. 2, pp. 529 - 564 Éditeur: ESAIM: M2AN DOI: 10.1051/m2an/2022010 Van der Waals interactions between two hydrogen atoms: The next orders Auteurs: Cancès, Éric; Coyaud, Rafaël; Scott, L. Ridgway Publié dans: Comm. Math. Sci. Vol. 21, No. 4, Issue 11, 2023, Page(s) 915–948, ISSN 1945-0796 Éditeur: International Press of Boston DOI: 10.1137/15m1021878 Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: from Force Fields to Machine Learning Potentials Auteurs: Plé, Thomas; Mauger, Nastasia; Adjoua, Olivier; Jaffrelot-Inizan, Théo; Lagardère, Louis; Huppert, Simon; Piquemal, Jean-Philip Publié dans: J. Chem. Theory. Comput., Issue 11, 2023, Page(s) 1432–1445, ISSN 1549-9618 Éditeur: American Chemical Society DOI: 10.1021/acs.jctc.2c01233 Overlap-ADAPT-VQE: Practical Quantum Chemistry on Quantum Computers via Overlap-Guided Compact Ansätze Auteurs: C Feniou, M Hassan, D Traoré, E Giner, Y Maday, JP Piquemal Publié dans: Commun.Phys. 6 (2023) 1, 192, Issue 6, 2023, Page(s) 192, ISSN 2399-3650 Éditeur: Nature Research publishing DOI: 10.1038/s42005-023-01312-y Targeting the Major Groove of the Palindromic d(GGCGCC)2 Sequence by Oligopeptide Derivatives of Anthraquinone Intercalators Auteurs: Krystel El Hage; Giovanni Ribaudo; Louis Lagardère; Alberto Ongaro; Philippe H. Kahn; Luc Demange; Jean-Philip Piquemal; Giuseppe Zagotto; Nohad Gresh Publié dans: "Journal of Chemical Information and Modeling, American Chemical Society, 2022, ⟨10.1021/acs.jcim.2c00337⟩", 2022 Éditeur: JCIM DOI: 10.1021/acs.jcim.2c00337 On the Quantum Chemical Nature of Lead(II) “Lone Pair” Auteurs: Christophe Gourlaouen; Jean-Philip Piquemal Publié dans: "Molecules, MDPI, 2022, 27 (1), pp.27. ⟨10.3390/molecules27010027⟩", 2022 Éditeur: Molecules, 2022, 27(1), 27 DOI: 10.3390/molecules27010027 Convergence of the likelihood ratio method for linear response of non-equilibrium stationary states Auteurs: Ting Wang, Gabriel Stoltz, Petr Plechac Publié dans: ESAIM: Mathematical Modelling and Numerical Analysis (ESAIM: M2AN), Issue Volume 55, 2021, 2021, Page(s) S593 - S623, ISSN 0000-0000 Éditeur: edp sciences DOI: 10.1051/m2an/2020050 An overview of a posteriori error estimation and post-processingmethods for nonlinear eigenvalue problems G Dusson Auteurs: G Dusson, Y Maday Publié dans: Journal of Computational Physics, Issue Volume 491, 2023, Page(s) 112352, ISSN 0021-9991 Éditeur: Academic Press DOI: 10.1016/j.jcp.2023.112352 Open source variational quantum eigensolver extension of the quantum learning machine for quantum chemistry Auteurs: M Haidar, MJ Rančić, T Ayral, Y Maday, JP Piquemal Publié dans: Wiley Interdisciplinary Reviews: Computational Molecular Science, Issue e1664, 2023, ISSN 1759-0876 Éditeur: John Wiley & Sons Inc. DOI: 10.1002/wcms.1664 Photoionization and core resonances from range-separated density-functional theory: General formalism and example of the beryllium atom Auteurs: Karno Schwinn; Felipe Zapata; Antoine Levitt; Éric Cancès; Eleonora Luppi; Julien Toulouse Publié dans: J. Chem. Phys. 156, 224106, Issue 10897690, 2022, ISSN 1089-7690 Éditeur: AIP DOI: 10.1063/5.0091073 Convergence analysis of adaptive DIIS algorithms with application to electronic ground state calculations Auteurs: M. Chupin, M. S. Dupuy, G. Legendre, E. Séré Publié dans: ESAIM: M2AN, Issue 28047214, 2021, Page(s) 2785-2825, ISSN 2804-7214 Éditeur: EDP Sciences DOI: 10.1051/m2an/2021069 An Efficient Gaussian-Accelerated Molecular Dynamics (GaMD) Multilevel Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems Auteurs: Frédéric Célerse; Théo Jaffrelot Inizan; Louis Lagardère; Olivier Adjoua; Pierre Monmarché; Yinglong Miao; Etienne Derat; Jean-Philip Piquemal Publié dans: Journal of Chemical Theory and Computation, American Chemical Society,, 2022, Page(s) 18 (2), pp.968-977 Éditeur: ACS Publishing DOI: 10.1021/acs.jctc.1c01024 Martingale product estimators for sensitivity analysis in computational statistical physics Get access Arrow Auteurs: P. Plechac, G. Stoltz, T. Wang Publié dans: IMA Journal of Numerical Analysis, Issue drac073, 2022, ISSN 1464-3642 Éditeur: Oxford University Press DOI: 10.1093/imanum/drac073 A New Way for Probing Bond Strength Auteurs: J. Klein, H. Khartabil, J.C. Boisson, J. Contreras-Garcia, J.-P. Piquemal, E. Henon. Publié dans: Journal of Physical Chemistry A, American Chemical Society, Issue 124 (9), pp.1850-1860, 2020, ISSN 0000-0000 Éditeur: Journal of Physical Chemistry A, American Chemical Society DOI: 10.1021/acs.jpca.9b09845 A Coq Formalization of Lebesgue Integration of Nonnegative Functions Auteurs: Sylvie Boldo; François Clément; François Clément; Florian Faissole; Vincent Martin; Micaela Mayero Publié dans: "Journal of Automated Reasoning, Springer Verlag, In press, ⟨10.1007/s10817-021-09612-0⟩", 2022, Page(s) 66, 175–213 Éditeur: Journal of Automated Reasoning DOI: 10.48550/arxiv.2104.05256 Conference proceedings (3) Parallel Memory-Independent Communication Bounds for SYRK Auteurs: H. Al Daas, G. Ballard, L. Grigori, S. Kumar, K. Rouse Publié dans: SPAA '23: Proceedings of the 35th ACM Symposium on Parallelism in Algorithms and Architectures, 2023, Page(s) Pages 391–401 Éditeur: ACM Digital Library DOI: 10.1145/3558481.3591072 Quasi-stationary distribution for the Langevin process in cylindrical domains, part I: existence, uniqueness and long-time convergence Auteurs: Tony Lelièvre, Mouad Ramil, Julien Reygner Publié dans: Stochastic Processes and their Applications., 2022, Page(s) Volume 144, Pages 173-201 Éditeur: ScienceDirect DOI: 10.1016/j.spa.2021.11.005 Block subsampled randomized Hadamard transform for low-rank approximation on distributed architectures Auteurs: Oleg Balabanov, Matthias Beaupere, Laura Grigori, Victor Lederer Publié dans: ICML'23: Proceedings of the 40th International Conference on Machine Learning, Issue Article No.: 66, 2023, Page(s) Pages 1564–1576 Éditeur: ICML'23: Proceedings of the 40th International Conference on Machine Learning DOI: 10.48550/arxiv.2210.11295 Recherche de données OpenAIRE... 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