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

Articles in International Peer-Reviewed Journals

• 7X. Antoine, A. Levitt, Q. Tang.
  
  Efficient spectral computation of the stationary states of rotating Bose-Einstein condensates by the preconditioned nonlinear conjugate gradient method, in: Journal of Computational Physics, August 2017, vol. 343, pp. 92-109, https://arxiv.org/abs/1611.02045. [ DOI : 10.1016/j.jcp.2017.04.040 ]
  
  https://hal.archives-ouvertes.fr/hal-01393094
• 8R. Assaraf, B. Jourdain, T. Lelièvre, R. Roux.
  
  Computation of sensitivities for the invariant measure of a parameter dependent diffusion, in: Stochastics and Partial Differential Equations: Analysis and Computations, October 2017, https://arxiv.org/abs/1509.01348. [ DOI : 10.1007/s40072-017-0105-6 ]
  
  https://hal.archives-ouvertes.fr/hal-01192862
• 9F. Aviat, A. Levitt, B. Stamm, Y. Maday, P. Ren, J. W. Ponder, L. Lagardere, J.-P. Piquemal.
  
  Truncated Conjugate Gradient (TCG): an optimal strategy for the analytical evaluation of the many-body polarization energy and forces in molecular simulations, in: Journal of Chemical Theory and Computation, January 2017, vol. 13, n^o 1, pp. 180–190. [ DOI : 10.1021/acs.jctc.6b00981 ]
  
  https://hal.archives-ouvertes.fr/hal-01395833
• 10A. Bakhta, V. Ehrlacher.
  
  Global existence of bounded weak solutions to degenerate cross-diffusion equations in moving domain, in: ESAIM: Mathematical Modelling and Numerical Analysis, 2017, forthcoming.
  
  https://hal.archives-ouvertes.fr/hal-01238636
• 11N. Berglund, G. Di Gesù, H. Weber.
  
  An Eyring–Kramers law for the stochastic Allen–Cahn equation in dimension two, in: Electronic Journal of Probability, April 2017, vol. 22, n^o 41, pp. 1-27. [ DOI : 10.1214/17-EJP60 ]
  
  https://hal.archives-ouvertes.fr/hal-01304559
• 12X. Blanc, M. Josien.
  
  From the Newton equation to the wave equation : the case of shock waves, in: AMRX, February 2017, https://arxiv.org/abs/1605.00974v1. [ DOI : 10.1093/amrx/abx001 ]
  
  https://hal.archives-ouvertes.fr/hal-01314690
• 13E. Cancès, P. Cazeaux, M. Luskin.
  
  Generalized Kubo Formulas for the Transport Properties of Incommensurate 2D Atomic Heterostructures, in: Journal of Mathematical Physics, May 2017, vol. 58, n^o 6, pp. 1-29. [ DOI : 10.1063/1.4984041 ]
  
  https://hal.inria.fr/hal-01403588
• 14E. Cancès, G. Dusson.
  
  Discretization error cancellation in electronic structure calculation: toward a quantitative study, in: ESAIM: Mathematical Modelling and Numerical Analysis, September 2017, vol. 51, n^o 5, pp. 1617 - 1636. [ DOI : 10.1051/m2an/2017035 ]
  
  http://hal.upmc.fr/hal-01435054
• 15E. Cancès, G. Dusson, Y. Maday, B. Stamm, M. Vohralík.
  
  Guaranteed and robust a posteriori bounds for Laplace eigenvalues and eigenvectors: conforming approximations, in: SIAM Journal on Numerical Analysis, September 2017, vol. 55, n^o 5, pp. 2228-2254. [ DOI : 10.1137/15M1038633 ]
  
  https://hal.inria.fr/hal-01194364
• 16É. Cancès, A. Levitt, G. Panati, G. Stoltz.
  
  Robust determination of maximally-localized Wannier functions, in: Physical Review B : Condensed matter and materials physics, February 2017, vol. 95, https://arxiv.org/abs/1605.07201. [ DOI : 10.1103/PhysRevB.95.075114 ]
  
  https://hal.archives-ouvertes.fr/hal-01323700
• 17V. Ehrlacher, D. Lombardi.
  
  A dynamical adaptive tensor method for the Vlasov-Poisson system, in: Journal of Computational Physics, 2017, vol. 319, pp. 285-306.
  
  https://hal.archives-ouvertes.fr/hal-01335507
• 18G. Faure, G. Stoltz.
  
  Stable and accurate schemes for smoothed dissipative particle dynamics, in: Applied Mathematics and Mechanics, January 2018, vol. 39, n^o 1, pp. 83-102, https://arxiv.org/abs/1707.04232. [ DOI : 10.1007/s10483-018-2256-8 ]
  
  https://hal.archives-ouvertes.fr/hal-01562490
• 19G. Fort, B. Jourdain, T. Lelièvre, G. Stoltz.
  
  Self-Healing Umbrella Sampling: Convergence and efficiency, in: Statistics and Computing, January 2017, vol. 27, n^o 1, pp. 147–168, https://arxiv.org/abs/1410.2109. [ DOI : 10.1007/s11222-015-9613-2 ]
  
  https://hal.archives-ouvertes.fr/hal-01073201
• 20A. Iacobucci, S. Olla, G. Stoltz.
  
  Convergence rates for nonequilibrium Langevin dynamics, in: Annales mathématiques du Quebec, October 2017, https://arxiv.org/abs/1702.03685. [ DOI : 10.1007/s40316-017-0091-0 ]
  
  https://hal.archives-ouvertes.fr/hal-01467131
• 21M. Josien, Y.-P. Pellegrini, F. Legoll, C. Le Bris.
  
  Fourier-based numerical approximation of the Weertman equation for moving dislocations, in: International Journal for Numerical Methods in Engineering, 2017, https://arxiv.org/abs/1704.04489, forthcoming. [ DOI : 10.1002/nme.5723 ]
  
  https://hal.archives-ouvertes.fr/hal-01510158
• 22C. Le Bris, F. Legoll.
  
  Examples of computational approaches for elliptic, possibly multiscale PDEs with random inputs, in: Journal of Computational Physics, 2017, vol. 328, pp. 455-473, https://arxiv.org/abs/1604.05061.
  
  https://hal.archives-ouvertes.fr/hal-01304040
• 23C. Le Bris, F. Legoll, S. Lemaire.
  
  On the best constant matrix approximating an oscillatory matrix-valued coefficient in divergence-form operators, in: ESAIM: Control, Optimisation and Calculus of Variations, 2018, https://arxiv.org/abs/1612.05807.
  
  https://hal.archives-ouvertes.fr/hal-01420187
• 24C. Le Bris, F. Legoll, F. Madiot.
  
  A numerical comparison of some Multiscale Finite Element approaches for advection-dominated problems in heterogeneous media, in: ESAIM: Mathematical Modelling and Numerical Analysis, 2017, vol. 51, n^o 3, pp. 851-888, https://arxiv.org/abs/1511.08453 - DOI: http://dx.doi.org/10.1051/m2an/2016057.
  
  https://hal.archives-ouvertes.fr/hal-01235642
• 25F. Legoll, T. Lelièvre, S. Olla.
  
  Pathwise estimates for an effective dynamics, in: Stochastic Processes and their Applications, 2017, vol. 127, n^o 9, pp. 2841-2863, https://arxiv.org/abs/1605.02644.
  
  https://hal.archives-ouvertes.fr/hal-01314221
• 26H. Louvin, E. Dumonteil, T. Lelievre, M. Rousset, C. M. Diop.
  
  Adaptive Multilevel Splitting for Monte Carlo particle transport, in: EPJ Web of Conferences, 2017, vol. 153, pp. 1-9. [ DOI : 10.1051/epjconf/201715306006 ]
  
  https://hal.archives-ouvertes.fr/hal-01661012
• 27G. Stoltz.
  
  Stable schemes for dissipative particle dynamics with conserved energy, in: Journal of Computational Physics, March 2017, vol. 340, pp. 451-469, https://arxiv.org/abs/1612.04154. [ DOI : 10.1016/j.jcp.2017.03.059 ]
  
  https://hal.archives-ouvertes.fr/hal-01416108
• 28P. Terrier, M. Athènes, T. Jourdan, G. Adjanor, G. Stoltz.
  
  Cluster dynamics modelling of materials: a new hybrid deterministic/stochastic coupling approach, in: Journal of Computational Physics, December 2017, vol. 350, pp. 280-295, https://arxiv.org/abs/1610.02949. [ DOI : 10.1016/j.jcp.2017.08.015 ]
  
  https://hal.archives-ouvertes.fr/hal-01378916
• 29T. Zhao, H. Fu, T. Lelièvre, X. Shao, C. Chipot, W. Cai.
  
  The Extended Generalized Adaptive Biasing Force Algorithm for Multidimensional Free-Energy Calculations, in: Journal of Chemical Theory and Computation, 2017, vol. 13, n^o 4, pp. 1566 - 1576. [ DOI : 10.1021/acs.jctc.7b00032 ]
  
  https://hal.archives-ouvertes.fr/hal-01587011

International Conferences with Proceedings

• 30Q. H. Tran, G. Enchéry, R. Sanchez, S. Boyaval.
  
  A Reduced-Basis Approach to Two-Phase Flow in Porous Media, in: FVCA 2017, Lille, France, Finite Volumes for Complex Applications VIII - Hyperbolic, Elliptic and Parabolic Problems, June 2017. [ DOI : 10.1007/978-3-319-57394-6_50 ]
  
  https://hal-enpc.archives-ouvertes.fr/hal-01587116

Conferences without Proceedings

• 31L. Chamoin, F. Legoll.
  
  Certified computations with PGD model reduction in the MsFEM framework, in: 14th National Congress on Computational Mechanics - USNCCM14, Montréal, Canada, July 2017.
  
  https://hal.archives-ouvertes.fr/hal-01581791
• 32F. Legoll, L. Chamoin.
  
  A posteriori error estimation for multiscale computations based on MsFEM, in: 14th National Congress on Computational Mechanics - USNCCM14, Montréal, Canada, July 2017.
  
  https://hal.archives-ouvertes.fr/hal-01581797
• 33F. Legoll, L. Chamoin.
  
  Multiscale computations based on MsFEM: model reduction and goal-oriented a posteriori error estimation, in: 8th International Conference on Adaptive Modeling and Simulation - ADMOS 2017, Verbania, Italy, June 2017.
  
  https://hal.archives-ouvertes.fr/hal-01583144

Scientific Books (or Scientific Book chapters)

• 34S. Boyaval.
  
  A Finite-Volume discretization of viscoelastic Saint-Venant equations for FENE-P fluids, in: Finite Volumes for Complex Applications VIII - Hyperbolic, Elliptic and Parabolic Problems. FVCA 2017. Springer Proceedings in Mathematics & Statistics, C. Cancès, P. Omnes (editors), Springer, 2017, vol. 200, pp. 163-170, https://arxiv.org/abs/1701.04639. [ DOI : 10.1007/978-3-319-57394-6_18 ]
  
  https://hal-enpc.archives-ouvertes.fr/hal-01433712

Other Publications

• 35A. BENACEUR, V. Ehrlacher, A. Ern, S. Meunier.
  
  A progressive reduced basis/empirical interpolation method for nonlinear parabolic problems , November 2017, working paper or preprint.
  
  https://hal.archives-ouvertes.fr/hal-01599304
• 36A. Bakhta, V. Ehrlacher.
  
  Cross-diffusion systems with non-zero flux and moving boundary conditions, September 2017, working paper or preprint.
  
  https://hal.archives-ouvertes.fr/hal-01397682
• 37A. Bakhta, V. Ehrlacher, D. Gontier.
  
  Numerical reconstruction of the first band(s) in an inverse Hill's problem, September 2017, working paper or preprint.
  
  https://hal.archives-ouvertes.fr/hal-01591133
• 38J. W. Barrett, S. Boyaval.
  
  Finite Element Approximation of the FENE-P Model, April 2017, working paper or preprint.
  
  https://hal-enpc.archives-ouvertes.fr/hal-01501197
• 39T. Boiveau, V. Ehrlacher, A. Ern, A. Nouy.
  
  Low-rank approximation of linear parabolic equations by space-time tensor Galerkin methods, December 2017, working paper or preprint.
  
  https://hal.archives-ouvertes.fr/hal-01668316
• 40S. Boyaval.
  
  Derivation and numerical approximation of hyperbolic viscoelastic flow systems: Saint-Venant 2D equations for Maxwell fluids, December 2017, working paper or preprint.
  
  https://hal.archives-ouvertes.fr/hal-01661269
• 41E. Cancès, G. Dusson, Y. Maday, B. Stamm, M. Vohralík.
  
  Guaranteed and robust a posteriori bounds for Laplace eigenvalues and eigenvectors: a unified framework, March 2017, working paper or preprint.
  
  https://hal.inria.fr/hal-01483461
• 42E. Cancès, N. Mourad.
  
  A numerical study of the extended Kohn-Sham ground states of atoms, February 2017, working paper or preprint.
  
  https://hal.archives-ouvertes.fr/hal-01454677
• 43P. Cardaliaguet, C. Le Bris, P. E. Souganidis.
  
  Perturbation problems in homogenization of hamilton-jacobi equations, January 2017, working paper or preprint.
  
  https://hal.archives-ouvertes.fr/hal-01435744
• 44L. Chamoin, F. Legoll.
  
  A posteriori error estimation and adaptive strategy for the control of MsFEM computations, September 2017, working paper or preprint.
  
  https://hal.archives-ouvertes.fr/hal-01586825
• 45G. Di Gesù, T. Lelièvre, D. Le Peutrec, B. Nectoux.
  
  Sharp asymptotics of the first exit point density, June 2017, https://arxiv.org/abs/1706.08728 - 146 pages.
  
  https://hal.archives-ouvertes.fr/hal-01548737
• 46M. Josien.
  
  Mathematical properties of the Weertman equation, September 2017, working paper or preprint.
  
  https://hal.archives-ouvertes.fr/hal-01589690
• 47C. Le Bris, F. Legoll, F. Madiot.
  
  Multiscale Finite Element methods for advection-dominated problems in perforated domains, October 2017, working paper or preprint.
  
  https://hal.archives-ouvertes.fr/hal-01624049
• 48C. Le Bris, F. Legoll, F. Madiot.
  
  Stable approximation of the advection-diffusion equation using the invariant measure, 2017, working paper or preprint.
  
  https://hal.archives-ouvertes.fr/hal-01367417
• 49D. Le Peutrec.
  
  On Witten Laplacians and Brascamp-Lieb's inequality on manifolds with boundary, February 2017, working paper or preprint.
  
  https://hal.archives-ouvertes.fr/hal-01349786
• 50A. Levitt, H. D. Cornean, D. Gontier, D. Monaco.
  
  Localised Wannier functions in metallic systems, December 2017, https://arxiv.org/abs/1712.07954 - 18 pages, 4 figures.
  
  https://hal.archives-ouvertes.fr/hal-01671848
• 51L. J. S. Lopes, T. Lelièvre.
  
  Analysis of the Adaptive Multilevel Splitting method with the alanine di-peptide's isomerization, August 2017, working paper or preprint.
  
  https://hal.archives-ouvertes.fr/hal-01574847
• 52J. Roussel, G. Stoltz.
  
  Spectral methods for Langevin dynamics and associated error estimates, February 2017, working paper or preprint.
  
  https://hal.archives-ouvertes.fr/hal-01470251
• 53G. Stoltz, E. Vanden-Eijnden.
  
  Longtime convergence of the Temperature-Accelerated Molecular Dynamics Method, August 2017, working paper or preprint.
  
  https://hal.archives-ouvertes.fr/hal-01578911
• 54K. Veroy, M. Grepl, M. Kaercher, S. Boyaval.
  
  Reduced basis approximation and a posteriori error bounds for 4D-Var data assimilation, July 2017, working paper or preprint.
  
  https://hal.inria.fr/hal-01556304