Bibliography
Major publications by the team in recent years
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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.
Doctoral Dissertations and Habilitation Theses
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7D. Gontier.
Mathematical contributions to electronic structure calculations, Universite Paris Est, September 2015.
https://hal.archives-ouvertes.fr/tel-01238627
Articles in International Peer-Reviewed Journals
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8J. Aghili, S. Boyaval, D. A. Di Pietro.
Hybridization of mixed high-order methods on general meshes and application to the Stokes equations, in: Computational Methods in Applied Mathematics, March 2015. [ DOI : 10.1515/cmam-2015-0004 ]
https://hal.archives-ouvertes.fr/hal-01009723 -
9E. Audusse, S. Boyaval, N. Goutal, M. Jodeau, P. Ung.
Numerical Simulation of the Dynamics of Sedimentary River Beds with a Stochastic Exner Equation, in: ESAIM: Proceedings and Surveys, January 2015. [ DOI : 10.1051/proc/201448015 ]
https://hal.archives-ouvertes.fr/hal-01102335 -
10X. Blanc, C. Le Bris, P. L. Lions.
Local profiles and elliptic problems at different scales with defects, in: Comptes Rendus Mathématique, January 2015, pp. 203-208. [ DOI : 10.1016/j.crma.2015.01.003 ]
https://hal.archives-ouvertes.fr/hal-01143311 -
11F. Bouchut, S. Boyaval.
Unified derivation of thin-layer reduced models for shallow free-surface gravity flows of viscous fluids, in: European Journal of Mechanics - B/Fluids, January 2016, vol. 55, no 1, pp. 116-131. [ DOI : 10.1016/j.euromechflu.2015.09.003 ]
https://hal-enpc.archives-ouvertes.fr/hal-00833468 -
12C.-E. Bréhier, T. Lelièvre, M. Rousset.
Analysis of Adaptive Multilevel Splitting algorithms in an idealized case, in: ESAIM: Probability and Statistics, October 2015, vol. 19. [ DOI : 10.1051/ps/2014029 ]
https://hal.archives-ouvertes.fr/hal-00987297 -
13E. Cances, V. Ehrlacher, F. Legoll, B. Stamm.
An embedded corrector problem to approximate the homogenized coefficients of an elliptic equation, in: Comptes Rendus Mathématique, 2015, vol. 353, no 9, pp. 801-806.
https://hal.archives-ouvertes.fr/hal-01100681 -
14J. Comer, J. C. Gumbart, J. Hénin, T. Lelièvre, A. Pohorille, C. Chipot.
The Adaptive Biasing Force Method: Everything You Always Wanted To Know but Were Afraid To Ask, in: Journal of Physical Chemistry B, January 2015, vol. 119, no 3, pp. 1129–1151. [ DOI : 10.1021/jp506633n ]
https://hal.archives-ouvertes.fr/hal-01238593 -
15Y. Efendiev, C. Kronsbein, F. Legoll.
Multi-Level Monte Carlo approaches for numerical homogenization, in: Multiscale Modeling and Simulation: A SIAM Interdisciplinary Journal, 2015, vol. 13, no 4, pp. 1107-1135.
https://hal.archives-ouvertes.fr/hal-00776287 -
16G. Fort, B. Jourdain, E. KUHN, T. Lelièvre, G. Stoltz.
Convergence of the Wang-Landau algorithm, in: Mathematics of Computation, September 2015, vol. 84, no 295. [ DOI : 10.1090/S0025-5718-2015-02952-4 ]
https://hal.inria.fr/hal-01238595 -
17B. Jourdain, T. Lelièvre, B. Miasojedow.
Optimal scaling for the transient phase of the random walk Metropolis algorithm: The mean-field limit, in: The Annals of Applied Probability, August 2015, vol. 25, no 4. [ DOI : 10.1214/14-AAP1048 ]
https://hal.archives-ouvertes.fr/hal-00748055 -
18L. Lagardere, F. Lipparini, E. Polack, B. Stamm, E. Cances, M. Schnieders, P. Ren, Y. Maday, J.-P. Piquemal.
Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II. Towards Massively Parallel Computations using Smooth Particle Mesh Ewald, in: Journal of Chemical Theory and Computation, June 2015, vol. 11, no 6, pp. 2589–2599. [ DOI : 10.1021/acs.jctc.5b00171 ]
http://hal.upmc.fr/hal-01223161 -
19C. Le Bris, P. Rouchon, J. Roussel.
Adaptive low-rank approximation and denoised Monte Carlo approach for high-dimensional Lindblad equations, in: Physical Review, December 2015. [ DOI : 10.1103/PhysRevA.92.062126 ]
https://hal-mines-paristech.archives-ouvertes.fr/hal-01252664 -
20F. Legoll, W. Minvielle.
A control variate approach based on a defect-type theory for variance reduction in stochastic homogenization, in: Multiscale Modeling and Simulation: A SIAM Interdisciplinary Journal, 2015, vol. 13, no 2, pp. 519-550.
https://hal.archives-ouvertes.fr/hal-01053459 -
21F. Legoll, W. Minvielle.
Variance reduction using antithetic variables for a nonlinear convex stochastic homogenization problem, in: Discrete and Continuous Dynamical Systems - Series S, 2015, vol. 8, no 1, pp. 1-27.
https://hal.archives-ouvertes.fr/hal-00784187 -
22F. Legoll, W. Minvielle, A. Obliger, M. Simon.
A parameter identification problem in stochastic homogenization, in: ESAIM: Proceedings, 2015, vol. 48, pp. 190-214.
https://hal.archives-ouvertes.fr/hal-00942730 -
23T. Lelièvre, F. Nier.
Low temperature asymptotics for Quasi-Stationary Distributions in a bounded domain, in: Analysis & PDE, 2015, vol. 8, no 3, pp. 561-628. [ DOI : 10.2140/apde.2015.8.561 ]
https://hal.archives-ouvertes.fr/hal-00862624 -
24T. Lelièvre, G. Simpson.
A generalized parallel replica dynamics, in: Journal of Computational Physics, March 2015, vol. 284, 21 pages, 14 figures, 5 tables. [ DOI : 10.1016/j.jcp.2015.01.002 ]
https://hal.inria.fr/hal-00983282
Other Publications
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25H. Alrachid, T. Lelièvre.
Long-time convergence of an adaptive biasing force method: Variance reduction by Helmholtz projection, May 2015, 33 pages, 20 figures.
https://hal.archives-ouvertes.fr/hal-01151894 -
26H. Alrachid, T. Lelièvre, R. Talhouk.
Local and global solution for a nonlocal Fokker-Planck equation related to the adaptive biasing force process, December 2015, working paper or preprint.
https://hal.archives-ouvertes.fr/hal-01244976 -
27R. Assaraf, B. Jourdain, T. Lelièvre, R. Roux.
Computation of sensitivities for the invariant measure of a parameter dependent diffusion, September 2015, working paper or preprint.
https://hal.archives-ouvertes.fr/hal-01192862 -
28A. Bakhta, V. Ehrlacher.
Global existence of bounded weak solutions to degenerate cross-diffusion equations in moving domain, December 2015, working paper or preprint.
https://hal.archives-ouvertes.fr/hal-01238636 -
29X. Blanc, C. Le Bris, F. Legoll.
Some variance reduction methods for numerical stochastic homogenization, September 2015, working paper or preprint.
https://hal.archives-ouvertes.fr/hal-01196499 -
30X. Blanc, C. Le Bris, P.-L. Lions.
Local profiles for elliptic problems at different scales: defects in, and interfaces between periodic structures, April 2015, working paper or preprint.
https://hal.archives-ouvertes.fr/hal-01143193 -
31C.-E. Bréhier, M. Gazeau, L. Goudenège, T. Lelièvre, M. Rousset.
Unbiasedness of some generalized Adaptive Multilevel Splitting algorithms, April 2015, working paper or preprint.
https://hal.archives-ouvertes.fr/hal-01142704 -
32E. Cancès, G. Dusson, Y. Maday, B. Stamm, M. Vohralík.
Guaranteed and robust a posteriori bounds for Laplace eigenvalues and eigenvectors: conforming approximations, September 2015, working paper or preprint.
https://hal.inria.fr/hal-01194364 -
33E. Cancès, D. Gontier, G. Stoltz.
A mathematical analysis of the GW0 method for computing electronic excited state energies of molecules, June 2015, working paper or preprint.
https://hal.archives-ouvertes.fr/hal-01160926 -
34E. Cancès, N. Mourad.
Existence of optimal norm-conserving pseudopotentials for Kohn-Sham models, April 2015, working paper or preprint.
https://hal.inria.fr/hal-01139375 -
35E. Cancès, L. R. Scott.
Van der Waals interactions between two-hydrogen atoms : the Slater-Kirkwood method revisited, May 2015, working paper or preprint.
https://hal.inria.fr/hal-01153387 -
36F. Casenave, A. Ern, T. Lelièvre.
Variants of the Empirical Interpolation Method: symmetric formulation, choice of norms and rectangular extension, August 2015, 7 pages.
https://hal.archives-ouvertes.fr/hal-01186039 -
37G. Di Gesù, D. Le Peutrec.
Small noise spectral gap asymptotics for a large system of nonlinear diffusions, June 2015, working paper or preprint.
https://hal.archives-ouvertes.fr/hal-01164510 -
38A. B. Duncan, T. Lelièvre, G. A. Pavliotis.
Variance Reduction using Nonreversible Langevin Samplers, June 2015, 29 pages.
https://hal.archives-ouvertes.fr/hal-01164466 -
39V. Ehrlacher, C. Ortner, A. Shapeev.
Analysis of boundary conditions for crystal defect atomistic simulations, December 2015, working paper or preprint.
https://hal.archives-ouvertes.fr/hal-01238637 -
40M. Fathi, G. Stoltz.
Improving dynamical properties of stabilized discretizations of overdamped Langevin dynamics, May 2015, working paper or preprint.
https://hal.archives-ouvertes.fr/hal-01153573 -
41G. Ferre, J.-B. Maillet, G. Stoltz.
Permutation-invariant distance between atomic configurations, July 2015, working paper or preprint.
https://hal.archives-ouvertes.fr/hal-01175794 -
42D. Gontier.
Pure-state N-representability in current-spin-density-functional theory, December 2015, working paper or preprint.
https://hal.archives-ouvertes.fr/hal-01238622 -
43D. Gontier, S. Lahbabi.
Convergence rates of supercell calculations in the reduced Hartree-Fock model, December 2015, working paper or preprint.
https://hal.archives-ouvertes.fr/hal-01238623 -
44A.-A. Homman, J.-B. Maillet, J. Roussel, G. Stoltz.
New parallelizable schemes for integrating the Dissipative Particle Dynamics with Energy Conservation, July 2015, working paper or preprint.
https://hal.archives-ouvertes.fr/hal-01180558 -
45T. Hudson.
Upscaling a model for the thermally-driven motion of screw dislocations, October 2015, 32 pages, 2 figures, 1 table.
https://hal.archives-ouvertes.fr/hal-01236494 -
46C. Le Bris, F. Legoll, F. Madiot.
A numerical comparison of some Multiscale Finite Element approaches for convection-dominated problems in heterogeneous media, November 2015, working paper or preprint.
https://hal.archives-ouvertes.fr/hal-01235642 -
47C. Le Bris, F. Legoll, W. Minvielle.
Special Quasirandom Structures: a selection approach for stochastic homogenization, September 2015, working paper or preprint.
https://hal.archives-ouvertes.fr/hal-01194480 -
48T. Lelièvre.
Accelerated dynamics: Mathematical foundations and algorithmic improvements, January 2015, working paper or preprint.
https://hal.archives-ouvertes.fr/hal-01100917 -
49T. Lelièvre, R. Talhouk, H. Alrachid.
Local and global solution for a nonlocal Fokker-Planck equation related to the adaptive biaising force processes, October 2015, working paper or preprint.
https://hal.archives-ouvertes.fr/hal-01220313 -
50I. G. Tejada, L. Brochard, T. Lelièvre, G. Stoltz, F. Legoll, E. Cances.
Coupling a reactive potential with a harmonic approximation for atomistic simulations of material failure, September 2015, working paper or preprint.
https://hal.archives-ouvertes.fr/hal-01196505