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Bibliography

Major publications by the team in recent years
  • 1E. Cancès, M. Defranceschi, W. Kutzelnigg, C. Le Bris, Y. Maday.

    Computational Quantum Chemistry: A Primer, 2003, Le Bris, Claude (ed.), Special Volume: Computational Chemistry. Amsterdam: North-Holland. Handb. Numer. Anal. 10, 3-270 (2003).
  • 2E. Cancès, C. Le Bris, Y. Maday.

    Mathematical Methods in Quantum Chemistry. An Introduction. (Méthodes mathématiques en chimie quantique. Une introduction.), Mathématiques et Applications (Berlin) 53. Berlin: Springer. xvi, 409 p. , 2006.
  • 3I. Catto, C. Le Bris, P.-L. Lions.

    The Mathematical Theory of Thermodynamic Limits: Thomas-Fermi Type Models., Oxford Mathematical Monographs. Oxford: Clarendon Press. xiii, 277 p., 1998.
  • 4J.-F. Gerbeau, C. Le Bris, T. Lelièvre.

    Mathematical Methods for the Magnetohydrodynamics of Liquid Metals, Numerical Mathematics and Scientific Computation. Oxford: Oxford University Press., 324 p., 2006.
  • 5C. Le Bris.

    Multi-scale Analysis. Modeling and Simulation. (Systèmes multi-échelles. Modélisation et simulation.), Mathématiques et Applications (Berlin) 47. Berlin: Springer. xi, 212 p., 2005.
  • 6T. Lelièvre, M. Rousset, G. Stoltz.

    Free Energy Computations: A Mathematical Perspective, Imperial College Press, 458 p., 2010.
Publications of the year

Doctoral Dissertations and Habilitation Theses

  • 7R. Costaouec.

    Techniques numériques d'homogénéisation: application aux matériaux aléatoires, Université Paris-Est, Ecole des Ponts ParisTech, 2011, Ph.D. Thesis supervised by Claude Le Bris.
  • 8F. Legoll.

    Contributions à l'étude mathématique et numérique de quelques modèles en simulation multi-échelle des matériaux, Université Paris 6 Pierre et Marie Curie, 2011, Habilitation à diriger des recherches, Ph. D. Thesis.

Articles in International Peer-Reviewed Journal

  • 9A. Aftalion, F. Nier.

    Adiabatic approximation for a two-level atom in a light beam, in: Annales de la Faculté des Sciences de Toulouse: Mathématiques, 2011, submitted.

    http://hal.archives-ouvertes.fr/hal-00641565/
  • 10Z. Ammari, F. Nier.

    Mean field propagation of Wigner measures and BBGKY hierarchies for general bosonic states., in: HAM preprint, 2011.

    http://hal.archives-ouvertes.fr/hal-00644656/
  • 11A. Anantharaman, X. Blanc, F. Legoll.

    Asymptotic behaviour of Green functions of divergence form operators with periodic coefficients, in: Applied Math. Research Express, 2011, submitted.

    http://hal.archives-ouvertes.fr/hal-00637489
  • 12A. Anantharaman, C. Le Bris.

    A numerical approach related to defect-type theories for some weakly random problems in homogenization, in: Multiscale Model. Sim., 2011, vol. 9, no 2, p. 513-544.
  • 13A. Anantharaman, C. Le Bris.

    Elements of mathematical foundations for a numerical approach for weakly random homogenization problems, in: Communications in Computational Physics, 2011, in press.
  • 14O. Andreussi, I. Dabo, N. Marzari.

    Revised self-consistent continuum solvation in electronic-structure calculations, in: J. Chem. Phys., 2011, submitted.
  • 15J. W. Barrett, S. Boyaval.

    Existence and approximation of a (regularized) Oldroyd-B model, in: M3AS, 2011, vol. 21, no 9, p. 1783–1837.

    http://hal.archives-ouvertes.fr/hal-00409594/fr/
  • 16G. Benarous, Y. Hu, S. Olla, O. Zeitouni.

    Einstein relation for biased random walk on Galton–Watson trees, in: Ann. I. H. Poincare, 2011, to appear.
  • 17C. Bernardin, S. Olla.

    Transport Properties of a Chain of Anharmonic Oscillators with random flip of velocities, in: J. Stat. Phys., 2011, to appear.
  • 18C. Bernardin, G. Stoltz.

    Anomalous diffusion for a class of systems with two conserved quantities, in: Nonlinearity, 2011, submitted.

    http://hal.archives-ouvertes.fr/hal-00593617/fr/
  • 19X. Blanc, R. Costaouec, C. Le Bris, F. Legoll.

    Variance reduction in stochastic homogenization using antithetic variables, in: Markov Processes and Related Fields, 2011, in press.
  • 20X. Blanc, F. Legoll.

    A numerical strategy for coarse-graining two-dimensional atomistic models at finite temperature: the membrane case, in: Computational Materials Science, 2011, submitted.

    http://hal-enpc.archives-ouvertes.fr/hal-00627294/fr/
  • 21X. Blanc, C. Le Bris, P.-L. Lions.

    From the Newton equation to the wave equation in some simple cases, in: NHM, 2011, submitted.
  • 22M. Blanchard, G. Morin, M. Lazzeri, E. Balan, I. Dabo.

    First-principles simulation of arsenate adsorption on the (112) surface of hematite, in: Geochemica Cosmochimica Acta, 2011, submitted.
  • 23F. Bouchut, S. Boyaval.

    A new model for shallow elastic fluids, in: JNNFM, 2011, submitted.

    http://hal-enpc.archives-ouvertes.fr/hal-00628651
  • 24E. Bourasseau, J.-B. Maillet, N. Desbiens, G. Stoltz.

    Microscopic calculations of Hugoniot curves of neat TATB and of its detonation products, in: J. Phys. Chem. A, 2011, vol. 115, no 39, p. 10729-10737.

    http://hal.archives-ouvertes.fr/hal-00595191/fr/
  • 25E. Cancès, V. Ehrlacher, T. Lelièvre.

    Convergence of a greedy algorithm for high-dimensional convex nonlinear problems, in: Math. Models and Methods in Applied Sciences, 2011, to appear.

    http://hal.archives-ouvertes.fr/hal-00469622/fr/
  • 26E. Cancès, R. Chakir, Y. Maday.

    Numerical analysis of the planewave discretization of some orbital-free and Kohn-Sham models, in: ESAIM: Math. Model. Numer. Anal., 2012, vol. 46, p. 341–388.
  • 27E. Cancès, V. Ehrlacher.

    Local Defects are Always Neutral in the Thomas-Fermi-von Weiszäcker Theory of Crystals, in: Arch. Ration. Mech. Anal., 2011, vol. 202, p. 933–973.
  • 28E. Cancès, V. Ehrlacher, Y. Maday.

    Periodic Schrödinger operators with local defects and spectral pollution, in: SIAM J. Numer. Anal., 2011, submitted.

    http://hal.archives-ouvertes.fr/hal-00641961/
  • 29E. Cancès, G. Stoltz.

    A mathematical formulation of the random phase approximation for crystals, in: Ann. I. H. Poincare, 2011, submitted.

    http://hal.archives-ouvertes.fr/hal-00622929/fr/
  • 30N. Chopin, T. Lelièvre, G. Stoltz.

    Free energy methods for Bayesian inference: efficient exploration of univariate Gaussian mixture posteriors, in: Statist. Comput., 2011, To appear.

    http://hal.archives-ouvertes.fr/hal-00460914/fr/
  • 31R. Costaouec.

    Asymptotic expansion of the homogenized matrix in two weakly stochastic homogenization settings, in: Applied Math. Research Express, 2011, in press.

    http://arxiv.org/abs/1102.3804
  • 32F. Cérou, A. Guyader, T. Lelièvre, D. Pommier.

    A multiple replica approach to simulate reactive trajectories, in: J. Chem. Phys., 2011, vol. 134.

    http://hal.archives-ouvertes.fr/hal-00506047/fr/
  • 33I. Dabo.

    Resilience of gas-phase anharmonicity in the vibrational response of adsorbed carbon monoxide: limit to the reliability of surface electric-field models, in: J. Chem. Phys., 2011, submitted.
  • 34I. Dabo, B. Kozinsky, N. Singh-Miller, N. Marzari.

    Erratum: Electrostatics in periodic boundary conditions and real-space corrections, in: Phys. Rev. B, 2011, vol. 84.
  • 35X. Dai, C. Le Bris, F. Legoll, Y. Maday.

    Symmetric parareal algorithms for Hamiltonian systems, in: Mathematical Modelling and Numerical Analysis, 2011, submitted.

    http://hal.archives-ouvertes.fr/hal-00541166/fr/
  • 36M. Dobson.

    There is no pointwise consistent quasicontinuum energy, in: IMA Journal of Numerical Analysis, 2011, submitted.

    http://hal-enpc.archives-ouvertes.fr/hal-00620875/fr/
  • 37M. Dobson, M. Luskin, C. Ortner.

    Iterative methods for the force-based Quasicontinuum approximation: Analysis of a 1D model problem, in: Computer Methods in Applied Mechanics and Engineering, 2011, vol. 200, no 37–40, p. 2697-2709.
  • 38M. Dobson, C. Le Bris, F. Legoll.

    Symplectic schemes for highly oscillatory Hamiltonian systems: the homogenization approach beyond the constant frequency case, in: IMA Journal of Numerical Analysis, 2011, submitted.

    http://hal.archives-ouvertes.fr/hal-00524814
  • 39Y. Efendiev, J. Galvis, F. Thomines.

    A systematic coarse-scale model reduction technique for parameter-dependent flows in highly heterogeneous media and its applications, in: Multiscale Model. Sim., 2011, submitted.
  • 40A. Ern, R. Joubaud, T. Lelièvre.

    Numerical study of a thin liquid film flowing down an inclined wavy plane, in: Physica D, 2011, vol. 240, no 21, p. 1714-1723.

    http://hal.archives-ouvertes.fr/hal-00533000/
  • 41A. Ferretti, I. Dabo, M. Cococcioni, N. Marzari.

    Bridging density-functional and many-body perturbation theory: orbital-density dependence in electronic-structure functional, in: Phys. Rev. Lett., 2011, submitted.
  • 42M. Hauray, C. Le Bris.

    A new proof of the uniqueness of the flow for ODEs with BV vector fields, in: Ann. Mat. Pura Appl., 2011, vol. 190, p. 91-103.
  • 43L. He, C. Le Bris, T. Lelièvre.

    Periodic long-time behaviour for an approximate model of nematic polymers, in: Kinetic and Related Models, 2011, submitted.

    http://hal.inria.fr/inria-00609763/fr/
  • 44A. Iacobucci, F. Legoll, S. Olla, G. Stoltz.

    Negative thermal conductivity of chains of rotors with mechanical forcing, in: Phys. Rev. E, 2011, vol. 84, 061108 p.

    http://hal.archives-ouvertes.fr/hal-00608036/fr/
  • 45R. Joubaud, G. Stoltz.

    Nonequilibrium shear viscosity computations with Langevin dynamics, in: Multiscale Model. Sim., 2011, accepted.

    http://hal.archives-ouvertes.fr/hal-00598257/fr/
  • 46C. Le Bris, F. Legoll, F. Thomines.

    Multiscale Finite Element approach for "weakly" random problems and related issues, in: Mathematical Modelling and Numerical Analysis, 2011, submitted.

    http://hal.archives-ouvertes.fr/hal-00639349
  • 47C. Le Bris, F. Legoll, F. Thomines.

    Rate of convergence of a two-scale expansion for some "weakly" stochastic homogenization problems, in: Asymptotic Analysis, 2011, submitted.

    http://hal.archives-ouvertes.fr/hal-00637493
  • 48C. Le Bris, T. Lelièvre.

    Micro-macro models for viscoelastic fluids: modelling, mathematics and numerics, in: Science China Mathematics, 2012, vol. 55, to appear.

    http://hal.archives-ouvertes.fr/hal-00562325/fr/
  • 49C. Le Bris, T. Lelièvre, M. Luskin, D. Perez.

    A mathematical formalization of the parallel replica dynamics, in: Monte Carlo Methods and Applications, 2011, submitted.

    http://hal.archives-ouvertes.fr/hal-00596161/fr/
  • 50T. Lelièvre, K. Minoukadeh.

    Long-time convergence of an Adaptive Biasing Force method: the bi-channel case, in: Archive for Rational Mechanics and Analysis, 2011, vol. 202, no 1, p. 1-34.

    http://hal.archives-ouvertes.fr/hal-00477302/fr/
  • 51T. Lelièvre, M. Rousset, G. Stoltz.

    Langevin dynamics with constraints and computation of free energy differences, in: Math. Comput., 2011, in press.

    http://hal.archives-ouvertes.fr/hal-00495517/fr/
  • 52Y. Li, I. Dabo.

    Electronic Levels and electrical response of periodic molecular structures from plane-wave orbital-dependent calculations, in: Phys. Rev. B, 2011, vol. 84.

    http://hal.inria.fr/hal-00608200
  • 53Y. Li, J. C. Zheng, I. Dabo.

    First-principles study of the magnetic, half-metal, and thermoelectric transport properties of inorganic-organic hybrid compounds [C4N2H12][Fe4(HPO3)2(C2O4)3], in: The Journal of Chemical Physics, 2011, submitted.
  • 54C. Liverani, S. Olla.

    Toward the Fourier law for a weakly interacting anharmonic crystal, in: JAMS, 2011, to appear.
  • 55J.-B. Maillet, G. Vallverdu, N. Desbiens, G. Stoltz.

    Molecular Simulations of Shock to Detonation Transition in Nitromethane, in: Europhys. Lett., 2011, submitted.

    http://hal.archives-ouvertes.fr/hal-00609415/fr/
  • 56S. Olla, M. Sasada.

    Macroscopic energy diffusion for a chain of anharmonic oscillator, in: arXiv, 2011, no 1109.5297.
  • 57C.-H. Park, A. Ferretti, I. Dabo, N. Poilvert, N. Marzari.

    Variational minimization of orbital-dependent density functionals, in: Phys. Rev. B, 2011, submitted.

    http://hal.inria.fr/hal-00617719
  • 58G. Samaey, T. Lelièvre, V. Legat.

    A numerical closure approach for kinetic models of polymeric fluids: exploring closure relations for FENE dumbbells, in: Comput. Fluids, 2011, vol. 43, p. 119-133.

Scientific Books (or Scientific Book chapters)

  • 59A. Anantharaman, R. Costaouec, C. Le Bris, F. Legoll, F. Thomines.

    Introduction to numerical stochastic homogenization and the related computational challenges: some recent developments, Lecture Notes Series, Institute for Mathematical Sciences, National University of Singapore, 2011, vol. 22, 197 p.
  • 60X. Blanc, R. Costaouec, C. Le Bris, F. Legoll.

    Variance reduction in stochastic homogenization: the technique of antithetic variables, Lecture Notes in Computational Sciences and Engineering, Springer, 2011, vol. 82, p. 47-70.
  • 61E. Cancès, M. Lewin, G. Stoltz.

    The microscopic origin of the macroscopic dielectric permittivity of crystals: A mathematical viewpoint, Lecture Notes in Computational Sciences and Engineering, Springer, 2011, vol. 82, p. 87–125.
  • 62C. Le Bris, F. Thomines.

    A Reduced Basis approach for some weakly stochastic multiscale problems, Series in Contemporary Applied Mathematics, Higher Education Press and World Scientic publishing, 2011, submitted.
  • 63F. Legoll, T. Lelièvre.

    Some remarks on free energy and coarse-graining, Lecture Notes in Computational Sciences and Engineering, Springer, 2011, vol. 82, p. 279-329.

    http://hal.inria.fr/hal-00511221