Overall Objectives
Research Program
Application Domains
New Results
Bilateral Contracts and Grants with Industry
Partnerships and Cooperations
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Major publications by the team in recent years
E. 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).
E. 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.
I. 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.
J.-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.
C. 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.
T. 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

D. Aristoff, T. Lelièvre, G. Simpson.
The parallel replica method for simulating long trajectories of Markov chains, in: Applied Mathematics Research eXpress, 2014, vol. 2, pp. 332-352, 12 pages, 4 figures. [ DOI : 10.1093/amrx/abu005 ]
S. Boyaval.
A new model for shallow viscoelastic free-surface flows forced by gravity on rough inclined bottom, in: ESAIM: Proceedings, 2014, vol. 45, pp. 108 - 117.
J. Comer, J. Gumbart, H. Jérome, T. Lelièvre, P. Andrew, C. Chipot.
The Adaptive Biasing Force Method: Everything You Always Wanted To Know but Were Afraid To Ask, in: Journal of Physical Chemistry B, 2014, pp. 1129–1151.
A.-A. Homman, E. Bourasseau, G. Stoltz, P. Malfreyt, L. Strafella, A. Ghoufi.
Surface tension of spherical drops from surface of tension, in: The Journal of Chemical Physics, January 2014, vol. 140, no 3, 034110 p. [ DOI : 10.1063/1.4862149 ]
N. James, A. Caboussat, S. Boyaval, M. Picasso.
Numerical simulation of 3D free surface flows, with multiple incompressible immiscible phases. Applications to impulse waves , in: International Journal for Numerical Methods in Fluids, 2014, pp. 00:1–24.
F. Lipparini, L. Lagardère, G. Scalmani, B. Stamm, E. Cancès, Y. Maday, J.-P. Piquemal, M. J. Frisch, B. Mennucci.
Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach, in: Journal of Physical Chemistry Letters, February 2014, vol. 5, pp. 953-958. [ DOI : 10.1021/jz5002506 ]

International Conferences with Proceedings

I. G. Tejada, L. Brochard, G. Stoltz, F. Legoll, T. Lelièvre, E. Cancès.
Combining a reactive potential with a harmonic approximation for molecular dynamics simulation of failure: construction of a reduced potential, in: 3rd International Conference on Mathematical Modeling in Physical Sciences (IC-MSQUARE), Madrid, Spain, August 2014.

Other Publications

J. Aghili, S. Boyaval, D. A. Di Pietro.
Hybridization of mixed high-order methods on general meshes and application to the Stokes equations, June 2014.
H. Alrachid, V. Ehrlacher, A. Marceau, K. Tekkal.
Statistical methods for critical scenarios in aeronautics, September 2014, 14 pages, 5 figures.
E. Audusse, S. Boyaval, N. Goutal, M. Jodeau, P. Ung.
Numerical Simulation of the Dynamics of Sedimentary River Beds with a Stochastic Exner Equation, December 2014.
A. Binder, G. Simpson, T. Lelièvre.
A Generalized Parallel Replica Dynamics, April 2014, 21 pages, 14 figures, 5 tables.
S. Brisard, F. Legoll.
Periodic homogenization using the Lippmann–Schwinger formalism, November 2014.
C.-E. Bréhier.
A short introduction to Stochastic PDEs, April 2014, The content is based on the lectures delivered at CERMICS in March 2014.
C.-E. Bréhier, L. Goudenège, L. Tudela.
Central Limit Theorem for Adaptative Multilevel Splitting Estimators in an Idealized Setting, October 2014.
C.-E. Bréhier, T. Lelièvre, M. Rousset.
Analysis of Adaptive Multilevel Splitting algorithms in an idealized case, May 2014.
E. Cances, V. Ehrlacher, F. Legoll, B. Stamm.
An embedded corrector problem to approximate the homogenized coefficients of an elliptic equation, January 2015.
E. Cancès, G. Dusson, Y. Maday, B. Stamm, M. Vohralík.
A perturbation-method-based a posteriori estimator for the planewave discretization of nonlinear Schrödinger equations, May 2014.
F. Casenave, A. Ern, T. Lelièvre.
A nonintrusive Reduced Basis Method applied to aeroacoustic simulations, January 2014, 27 pages, 7 figures.
M. Fathi, A.-A. Homman, G. Stoltz.
Error analysis of the transport properties of Metropolized schemes, February 2014.
G. Fort, B. Jourdain, T. Lelièvre, G. Stoltz.
Self-Healing Umbrella Sampling: Convergence and efficiency, October 2014.
R. Joubaud, G. Pavliotis, G. Stoltz.
Langevin dynamics with space-time periodic nonequilibrium forcing, March 2014.
F. Legoll, W. Minvielle.
A control variate approach based on a defect-type theory for variance reduction in stochastic homogenization, July 2014.
F. Legoll, W. Minvielle, A. Obliger, M. Simon.
A parameter identification problem in stochastic homogenization, February 2014.
T. Lelièvre.
Accelerated dynamics: Mathematical foundations and algorithmic improvements, January 2015.
M. Rousset.
A N-uniform quantitative Tanaka's theorem for the conservative Kac's N-particle system with Maxwell molecules, December 2014.
H. Spohn, G. Stoltz.
Nonlinear Fluctuating Hydrodynamics in One Dimension: the Case of Two Conserved Fields, October 2014.