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

7V. Ehrlacher.

Quelques modèles mathématiques en chimie quantique et propagation d'incertitudes, Université Paris-Est, July 2012.

http://hal.inria.fr/tel-00719466
8G. Stoltz.

Molecular Simulation: Nonequilibrium and Dynamical Problems, Université Paris-Est, 2012, Habilitation à diriger des recherches, Ph. D. Thesis.
9F. Thomines.

Méthodes mathématiques et techniques numériques de changement d'échelle: application aux matériaux aléatoires, Université Paris-Est, Ecole des Ponts ParisTech, 2012, Ph.D. Thesis supervised by Claude Le Bris.

Articles in International Peer-Reviewed Journals

10A. Aftalion, F. Nier.

Adiabatic approximation for a two-level atom in a light beam, in: Ann. Fac. Sci. Toulouse Math. (6), Jan 2013, vol. 22, n^o 1, 81 pages.

http://hal.inria.fr/hal-00641565
11Z. Ammari, F. Nier.

Mean field propagation of infinite dimensional Wigner measures with a singular two-body interaction potential, in: Ann. Sc. Norm. Super. Pisa Cl. Sci. (5), 2013, 49p, Forthcoming article.

http://annaliscienze.sns.it/index.php?page=ForthcomingArticles
12O. Andreussi, I. Dabo, N. Marzari.

Revised self-consistent continuum solvation in electronic-structure calculations, in: Journal of Chemical Physics, 2012, vol. 136, 064102 p.
13C. Bernardin, G. Stoltz.

Anomalous diffusion for a class of systems with two conserved quantities, in: Nonlinearity, 2012, vol. 25, p. 1099-1133.

http://hal.archives-ouvertes.fr/hal-00593617/fr/
14X. Blanc, R. Costaouec, C. Le Bris, F. Legoll.

Variance reduction in stochastic homogenization using antithetic variables, in: Markov Processes and Related Fields, 2012, vol. 18, p. 31-66.
15X. Blanc, F. Legoll, A. Anantharaman.

Asymptotic behaviour of Green functions of divergence form operators with periodic coefficients, in: Applied Mathematics Research eXpress, 2012, in press.

http://hal.archives-ouvertes.fr/hal-00637489
16X. Blanc, F. Legoll.

A numerical strategy for coarse-graining two-dimensional atomistic models at finite temperature: the membrane case, in: Computational Materials Science, 2012, vol. 66, p. 84–95.

http://hal.archives-ouvertes.fr/hal-00627294
17X. Blanc, C. Le Bris, P.-L. Lions.

A possible homogenization approach for the numerical simulation of periodic microstructures with defects, in: Milan Journal of Mathematics, 2012, vol. 80, p. 351-367.
18X. Blanc, C. Le Bris, P.-L. Lions.

From the Newton equation to the wave equation in some simple cases, in: Networks and Heterogeneous Media, 2012, vol. 7, n^o 1, p. 1-41.
19M. Blanchard, G. Morin, M. Lazzeri, E. Balan, I. Dabo.

First-principles simulation of arsenate adsorption on the surface of hematite, in: Geochimica et Cosmochimica Acta, 2012, vol. 86, 182 p.
20F. Bouchut, S. Boyaval.

A new model for shallow elastic fluids, in: M3AS, 2012, in press.
21S. Boyaval.

A fast Monte-Carlo method with a Reduced Basis of Control Variatesc applied to Uncertainty Propagation and Bayesian Estimation, in: Comput. Methods Appl. Mech. Engrg., Octobre 2012, vol. 241–244, p. 190–205. [ DOI : 10.1016/j.cma.2012.05.003 ]

http://www.sciencedirect.com/science/article/pii/S004578251200151X
22E. Cancès, R. Chakir, Y. Maday.

Numerical analysis of the planewave discretization of some orbital-free and Kohn-Sham models, in: ESAIM: Mathematical Modelling and Numerical Analysis, 2012, vol. 46, n^o 2, p. 341-388.

http://hal.archives-ouvertes.fr/hal-00471938/fr/
23E. Cancès, V. Ehrlacher, Y. Maday.

Periodic Schrödinger operators with local defects and spectral pollution, in: SIAM J. Numer. Anal., 2012, vol. 50, n^o 6, p. 3016-2035.

http://hal.inria.fr/hal-00641961/
24E. Cancès, G. Stoltz.

A mathematical formulation of the random phase approximation for crystals, in: Ann. I. H. Poincare-An., 2012, vol. 29, n^o 6, p. 887-925.

http://hal.archives-ouvertes.fr/hal-00622929/fr/
25N. Chopin, T. Lelièvre, G. Stoltz.

Free energy methods for Bayesian inference: efficient exploration of univariate Gaussian mixture posteriors, in: Stat. Comput., 2012, vol. 22, p. 897-916.

http://hal.archives-ouvertes.fr/hal-00460914/fr/
26I. Dabo.

Resilience of gas-phase anharmonicity in the vibrational response of adsorbed carbon monoxide and breakdown under electrical conditions, in: Physical Review B, 2012, vol. 86, 035139 p.
27I. Dabo, A. Ferretti, C.-H. Park, N. Poilvert, Y. Li, M. Cococcioni, N. Marzari.

Donor and acceptor levels of organic photovoltaic compounds from first principles, in: Physical Chemistry Chemical Physics, 2013, vol. 15, 685 p.
28X. Dai, C. Le Bris, F. Legoll, Y. Maday.

Symmetric parareal algorithms for Hamiltonian systems, in: Mathematical Modelling and Numerical Analysis, 2012, in press.

http://hal.archives-ouvertes.fr/hal-00541166/fr/
29M. 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, 2012, in press.

http://hal.archives-ouvertes.fr/hal-00524814
30Y. Efendiev, J. Galvis, F. Thomines.

A systematic coarse-scale model reduction technique for parameter-dependent flows in highly heterogeneous media and its applications, in: SIAM MMS, 2012, vol. 10, p. 1317-1343.
31A. Ern, R. Joubaud, T. Lelièvre.

Mathematical study of non-ideal electrostatic correlations in equilibrium electrolytes, in: Nonlinearity, 2012, vol. 25, p. 1635-1652.

http://hal.archives-ouvertes.fr/hal-00654736
32L. He, C. Le Bris, T. Lelièvre.

Periodic long-time behaviour for an approximate model of nematic polymers, in: Kinetic and Related Models, 2012, vol. 5, p. 357-382.

http://hal.inria.fr/inria-00609763/fr/
33B. Himmetoglu, A. Marchenko, I. Dabo, M. Cococcioni.

Role of electronic localization in the phosphorescence of iridium sensitizing dyes, in: Journal of Chemical Physics, 2012, vol. 137, 154309 p.
34R. Joubaud, G. Stoltz.

Nonequilibrium shear viscosity computations with Langevin dynamics, in: Multiscale Model. Sim., 2012, vol. 10, p. 191–216.

http://hal.archives-ouvertes.fr/hal-00598257/fr/
35C. Le Bris, F. Legoll, A. Lozinski.

MsFEM à la Crouzeix-Raviart for highly oscillatory elliptic problems, in: Chinese Annals of Mathematics, Series B, 2012, in press.
36C. Le Bris, F. Legoll, F. Thomines.

Multiscale Finite Element approach for "weakly" random problems and related issues, in: ESAIM: Mathematical Modelling and Numerical Analysis, 2012, in press.

http://hal.archives-ouvertes.fr/hal-00639349
37C. Le Bris, T. Lelièvre, M. Luskin, D. Perez.

A mathematical formalization of the parallel replica dynamics, in: Monte Carlo Methods and Applications, 2012, vol. 18, p. 119-146.

http://hal.archives-ouvertes.fr/hal-00596161/fr/
38C. Le Bris, P. Rouchon.

Low rank approximation for the numerical simulation of high dimensional Lindblad equations, in: Phys. Rev. Lett., 2012, submitted.

http://hal.archives-ouvertes.fr/hal-00719907
39C. Le Bris, F. Thomines.

A Reduced Basis approach for some weakly stochastic multiscale problems, in: Chinese Annals of Mathematics, Series B, 2012, vol. 33, p. 657–672.
40C. Le Bris, F. Legoll, F. Thomines.

Rate of convergence of a two-scale expansion for some "weakly" stochastic homogenization problems, in: Asymptotic Analysis, 2012, vol. 80, p. 237-267.

http://hal.archives-ouvertes.fr/hal-00637493
41C. Le Bris, T. Lelièvre.

Micro-macro models for viscoelastic fluids: modelling, mathematics and numerics, in: Science China Mathematics, 2012, vol. 55, n^o 2, p. 353–384.

http://hal.archives-ouvertes.fr/hal-00562325/fr/
42T. Lelièvre, M. Rousset, G. Stoltz.

Langevin dynamics with constraints and computation of free energy differences, in: Math. Comput., 2012, vol. 280, p. 2071-2125.

http://hal.archives-ouvertes.fr/hal-00495517/fr/
43D. Le Peutrec, F. Nier, V. Claude.

Precise Arrhenius Law for p-forms: The Witten Laplacian and Morse-Barannikov Complex, in: Annales Henri Poincaré, 2012, 44p, Online First.

http://www.springerlink.com/content/71p0208553u01r74/
44M. Rousset, G. Samaey.

Individual-based models for bacterial chemotaxis in the diffusion asymptotics, in: Mathematical Models and Methods in Applied Sciences, 2012, in press.
45M. Rousset, G. Samaey.

Simulating individual-based models of bacterial chemotaxis with asymptotic variance reduction, in: Mathematical Models and Methods in Applied Sciences, 2012, in press.
46E. B. Tadmor, F. Legoll, W. K. Kim, L. M. Dupuy, R. E. Miller.

Finite-Temperature Quasicontinuum, in: Applied Mechanics Reviews, 2012, in press.

Scientific Books (or Scientific Book chapters)

47F. Legoll, T. Lelièvre.

, Some remarks on free energy and coarse-grainingB. Engquist, P. Lötstedt, O. Runborg (editors), Lecture Notes in Computational Science and Engineering, Springer, 2012, vol. 82, p. 279–329.

http://hal.inria.fr/hal-00511221
48B. Leimkuhler, G. Stoltz.

Sampling techniques for computational statistical physics, Encyclopedia of Applied and Computational Mathematics, Springer, 2012, in press.
49G. Stoltz.

Calculation of ensemble averages, Encyclopedia of Applied and Computational Mathematics, Springer, 2012, in press.
50G. Stoltz.

Computation of free energy differences, Encyclopedia of Applied and Computational Mathematics, Springer, 2012, in press.

Other Publications

51D. Benoit, L. He, C. Le Bris, T. Lelièvre.

Mathematical analysis of a one-dimensional model for an aging fluid, 2012.

http://hal-enpc.archives-ouvertes.fr/hal-00676678
52E. Cancès, V. Ehrlacher, T. Lelièvre.

Greedy algorithms for high-dimensional non-symmetric linear problems, 2012.

http://hal.inria.fr/hal-00745611
53E. Cancès, V. Ehrlacher, Y. Maday.

Non-consistent approximations of self-adjoint eigenproblems: Application to the supercell method, 2012, 29 pages, 5 figures.

http://hal.inria.fr/hal-00694017
54E. Cancès, S. Lahbabi, M. Lewin.

Mean-field models for disordered crystals, 2012, 41 pages.

http://hal.inria.fr/hal-00675594
55F. Casenave, A. Ern, T. Lelièvre.

Accurate and efficient evaluation of the a posteriori error estimator in the reduced basis method, 2012.

http://hal.archives-ouvertes.fr/hal-00761735
56F. Cérou, A. Guyader, T. Lelièvre, F. Malrieu.

On the length of one-dimensional reactive paths, 2012.

http://hal.archives-ouvertes.fr/hal-00704704
57M. Dobson, F. Legoll, T. Lelièvre, G. Stoltz.

Derivation of Langevin dynamics in a nonzero background flow field, 2012.

http://hal.inria.fr/hal-00680278
58G. Fort, B. Jourdain, E. Kuhn, T. Lelièvre, G. Stoltz.

Convergence and efficiency of the Wang-Landau algorithm, 2012.

http://hal.inria.fr/hal-00721886
59B. Jourdain, T. Lelièvre, B. Miasojedow.

Optimal scaling for the transient phase of Metropolis Hastings algorithms: the longtime behavior, 2012, In preparation.
60B. Jourdain, T. Lelièvre, B. Miasojedow.

Optimal scaling for the transient phase of the random walk Metropolis algorithm: the mean-field limit, 2012.

http://hal.archives-ouvertes.fr/hal-00748055
61S. Lahbabi, F. Legoll.

Effective dynamics of a kinetic Monte-Carlo model with slow and fast time scales, 2012, in preparation.
62C. Le Bris, F. Legoll, A. Lozinski.

A MsFEM-type approach for perforated domains, 2012, in preparation.
63F. Legoll, T. Lelièvre, G. Samaey.

A micro-macro parareal algorithm: application to singularly perturbed ordinary differential equations, 2012, submitted.

http://hal.archives-ouvertes.fr/hal-00691939
64F. Legoll, F. Thomines.

On a variant of random homogenization theory: convergence of the residual process and approximation of the homogenized coefficients, 2012, submitted.

http://hal-enpc.archives-ouvertes.fr/hal-00755230
65T. Lelièvre, F. Nier, G. Pavliotis.

Optimal non-reversible linear drift for the convergence to equilibrium of a diffusion, 2012.

http://hal.archives-ouvertes.fr/hal-00761688
66T. Lelièvre.

Two mathematical tools to analyze metastable stochastic processes, 2012.

http://hal.inria.fr/hal-00661385

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