Team Micmac

Overall Objectives
Scientific Foundations
Application Domains
New Results
Contracts and Grants with Industry
Other Grants and Activities


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., 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.

Publications of the year

Doctoral Dissertations and Habilitation Theses

H. Galicher.
Analyse mathématique de modèles en nanophysique, Université Pierre et Marie Curie (Paris 6), 2009, Ph. D. Thesis.
T. Lelièvre.
Analyse mathématique et numérique de modèles pour les matériaux, de l'échelle microscopique à l'échelle macroscopique, Université Paris Dauphine, 2009, Habilitation à diriger des recherches. In French..

Articles in International Peer-Reviewed Journal

A. Anantharaman, E. Cancès.
Existence of minimizers for Kohn-Sham models in quantum chemistry, in: Ann. I. H. Poincaré, 2009, in press.
A. Anantharaman, C. Le Bris.
Homogénéisation d'un matériau périodique faiblement perturbé aléatoirement, in: Note aux Comptes Rendus de l'Académie des Sciences, 2009, submitted.
J. W. Barrett, S. Boyaval.
Existence and approximation of a (regularized) Oldroyd-B model, in: Mathematical Models and Methods in Applied Sciences, 2009, submitted.
X. Blanc, C. Le Bris.
Improving on the calculations of homogenized coefficients in the periodic and quasi-periodic settings, in: Networks and Heterogeneous media, 2009, in press.
X. Blanc, C. Le Bris, F. Legoll, T. Lelièvre.
Beyond multiscale and multiphysics: multimaths for model coupling, in: Networks and heterogeneous Media, 2009, submitted.
X. Blanc, C. Le Bris, F. Legoll, C. Patz.
Finite-temperature coarse-graining of one-dimensional models: mathematical analysis and computational approaches, in: Journal of Nonlinear Science, 2009, accepted.
S. Boyaval, C. Le Bris, T. Lelièvre, Y. Maday, N. Nguyen, A. Patera.
Reduced Basis methods for stochastic problems, in: Archives of Computational Methods in Engineering : State of the Art Reviews, 2009, submitted.
S. Boyaval, C. Le Bris, Y. Maday, N. Nguyen, A. Patera.
A Reduced Basis Approach for Variational Problems with Stochastic Parameters: Application to Heat Conduction with Variable Robin Coefficient, in: Computer Methods in Applied Mechanics and Engineering, 2009, vol. 198, no 41–44, p. 3187–3206
S. Boyaval, T. Lelièvre, C. Mangoubi.
Free-energy-dissipative schemes for the Oldroyd-B model, in: Mathematical Modelling and Numerical Analysis, 2009, vol. 43, p. 523-561.
S. Boyaval, T. Lelièvre.
A Variance Reduction Method for Parametrized Stochastic Differential Equations using the Reduced Basis Paradigm, in: Communication in Mathematical Sciences, 2009, accepted for publication.
C. Brouder, G. Stoltz, G. Panati.
Gell-Mann and Low formula for degenerate unperturbed states, in: Ann. I. H. Poincare-Phy., 2009, accepted for publication.
C. Brouder, G. Stoltz, G. Panati.
The many-body Green function of degenerate systems, in: Phys. Rev. Lett., 2009, accepted for publication.
E. Cancès, R. Chakir, Y. Maday.
Numerical analysis of nonlinear eigenvalue problems, in: Journal of Scientific Computing, 2009, submitted, preprint arXiv:0905.1645.
E. Cancès, F. Legoll, M.-C. Marinica, K. Minoukadeh, F. Willaime.
Some improvements of the ART method for finding transition pathways on potential energy surfaces, in: J. Chem. Phys., 2009, vol. 130, 114711 p.
E. Cancès, M. Lewin.
The dielectric permittivity of crystals in the reduced Hartree-Fock approximation, in: Arch. Ration. Mech. Anal., 2009, in press.
E. Cancès, G. Stoltz, G. Scuseria, V. Staroverov, E. Davidson.
Local exchange potentials for electronic structure calculations, in: MathS In Action, 2009, vol. 2, p. 1-42.
J.-M. Coron, A. Grigoriu, C. Lefter, G. Turinici.
Quantum control design by Lyapunov trajectory tracking for dipole and polarizability coupling, in: New Journal of Physics, 2009, vol. 11, no 10, 105034 p
R. Costaouec, C. Le Bris, F. Legoll.
Aproximation numérique d'une classe de problèmes en homogénéisation stochastique, in: Note aux Comptes Rendus de l'Académie des Sciences, 2009, in press.
I. Dabo, E. Cancès, Y. L. Li, N. Marzari.
First-principles Simulation of Electrochemical Systems at Fixed Applied Voltage: Vibrational Stark effect for CO on platinum electrodes, in: Phys. Rev. Lett., 2010, submitted, Preprint ARXIV:0901.0096.
E. Faou, T. Lelièvre.
Conservative stochastic differential equations : Mathematical and numerical analysis, in: Mathematics of computation, 2009, vol. 78, p. 2047–2074.
J.-F. Gerbeau, T. Lelièvre.
Generalized Navier Boundary Condition and Geometric Conservation Law for surface tension, in: Computer Methods in Applied Mechanics and Engineering, 2009, vol. 198, no 5-8, p. 644-656.
P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. D. Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandalo, G. Sclauzero, A. P. Seitonen, A. Smogunov, P. Umari, R. M. Wentzcovitch.
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials, in: J. Phys.: Condens. Matter, 2009, vol. 21, 395502 p.
A. Grigoriu, G. Turinici.
Projector space optimization in quantum control, in: ESAIM Proc, 2009, vol. 27, p. 171-179.
M. Hauray, C. Le Bris.
A new proof of the uniqueness of the flow for ODEs with BV vector fields, in: Annali di Matematica pura ed applicata, 2009, submitted.
B. Jourdain, T. Lelièvre, R. Roux.
Existence, uniqueness and convergence of a particle approximation for the Adaptive Biasing Force process, in: Mathematical Modelling and Numerical Analysis, 2009, to appear.
M. Lapert, R. Tehini, G. Turinici, D. Sugny.
Monotonically convergent optimal control theory of quantum systems with spectral constraints on the control field, in: Physical Review A (Atomic, Molecular, and Optical Physics), 2009, vol. 79, no 6, 063411 p
C. Le Bris, F. Legoll.
Integrators for highly oscillatory Hamiltonian systems: an homogenization approach, in: DCDS-B, 2009, in press.
C. Le Bris, T. Lelièvre, Y. Maday.
Results and questions on a nonlinear approximation approach for solving high-dimensional partial differential equations, in: Constructive Approximations, 2010, accepted.
F. Legoll, T. Lelièvre.
Effective dynamics using conditional expectations, in: Nonlinearity, 2009, submitted, preprint arXiv:0906.4865.
F. Legoll, M. Luskin, R. Moeckel.
Non-ergodicity of Nosé-Hoover dynamics, in: Nonlinearity, 2009, vol. 22, p. 1673-1694.
T. Lelièvre.
A general two-scale criteria for logarithmic Sobolev inequalities, in: Journal of Functional Analysis, 2009, vol. 256, no 7, p. 2211-2221.
J.-B. Maillet, E. Bourasseau, L. Soulard, J. Clerouin, G. Stoltz.
Constant entropy sampling and release waves of shock compressions, in: Phys. Rev. E, 2009, vol. 80, 021135 p.
J.-B. Maillet, G. Stoltz.
Sampling constraints in average: The example of Hugoniot curves, in: Appl. Math. Res. Express, 2009, abn004 p.
K. Minoukadeh, C. Chipot, T. Lelièvre.
Parallel algorithms for free energy calculations: A multiple-replica adaptive biasing force approach, in: Journal of Chemical Theory and Computation, 2009, submitted.
G. Stoltz, M. Lazzeri, F. Mauri.
Thermal transport in isotopically disordered carbon nanotubes, in: J. Phys.: Cond. Matter, 2009, vol. 21, 245302 p.
G. Stoltz, N. Mingo, F. Mauri.
Reducing the thermal conductivity of carbon nanotubes below the random isotope limit, in: Phys. Rev. B, 2009, vol. 80, 113408 p.

International Peer-Reviewed Conference/Proceedings

A. Grigoriu, C. Lefter, G. Turinici.
Lyapounov control of Schödinger equations: beyond the dipole approximation, in: Proceedings of the 28th MIC IASTED Conference,Innsbruck, Austria, 2009, p. 119–123.

Scientific Books (or Scientific Book chapters)

I. Dabo.
Towards First-principles Electrochemistry: Ab-initio Study of Electrochemical Energy Conversion Systems, Lambert Academic Publishing, 2009.
I. Dabo, N. Bonnet, Y. L. Li, N. Marzari.
Ab-inito Electrochemical Properties of Electrode Surfaces, in: Fuel Cell Science: Theory, Fundamentals and Bio-Catalysis, A. Wieckowski and J. K. Nørskov eds., Wiley, 2010, no 1, in press.
C. Le Bris.
1, in: Some numerical approaches for “weakly” random homogenization, Springer Lecture Notes in Computational Sciences and Engineering, Springer, 2009, submitted.
C. Le Bris, T. Lelièvre.
Multiscale modelling of complex fluids: A mathematical initiation, Lecture Notes in Computational Science and Engineering , B. Engquist P. Lotstedt and O. Runborg eds., Springer, 2009, vol. 66, p. 49–138.
F. Legoll.
Multiscale methods coupling atomistic and continuum mechanics: some examples of mathematical analysis, in: Analytical and Numerical Aspects of Partial Differential Equations, E. Emmrich, P. Wittbold (editors), Proceedings in Mathematics, de Gruyter, 2009, p. 193-245.

Other Publications

X. Blanc, F. Legoll.
A numerical strategy for coarse-graining two-dimensional atomistic models at finite temperature: the scalar case, 2010, in preparation.
N. Chopin, T. Lelièvre, G. Stoltz.
Adaptive methods for efficient sampling of posterior distributions, 2010, in preparation.
B. Dickson, F. Legoll, T. Lelièvre, G. Stoltz, P. Fleurat-Lessard.
Free energy calculations: An efficient adaptive biasing potential method, 2009, arXiv preprint.
A. Iacobucci, F. Legoll, S. Olla, G. Stoltz.
Thermal conductivity of the Toda Lattice with conservative noise, 2010, in preparation.
T. Lelièvre, M. Rousset, G. Stoltz.
Thermodynamic integration and nonequilibrium switching with Langevin dynamics, 2010, in preparation.
T. Lelièvre, M. Rousset, G. Stoltz.
Free Energy Computations: A Mathematical Perspective, Imperial College Press, 2010, book in preparation.