Bibliography

Major publications by the team in recent years

[1]

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)..

[2]

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.

[3]

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.

[4]

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.

[5]

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

[6]

H. Galicher.
Analyse mathématique de modèles en nanophysique, Université Pierre et Marie Curie (Paris 6), 2009, Ph. D. Thesis.

[7]

T. Lelièvre.
Analyse mathématique et numérique de modèles pour les matériaux, de l'échelle microscopique à l'échelle macroscopique, Université Paris Dauphine, 2009
http://tel.archives-ouvertes.fr/tel-00392808/fr/, Habilitation à diriger des recherches. In French..

Articles in International Peer-Reviewed Journal

[8]

A. Anantharaman, E. Cancès.
Existence of minimizers for Kohn-Sham models in quantum chemistry, in: Ann. I. H. Poincaré, 2009, in press.

[9]

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.

[10]

J. W. Barrett, S. Boyaval.
Existence and approximation of a (regularized) Oldroyd-B model, in: Mathematical Models and Methods in Applied Sciences, 2009
http://fr.arxiv.org/abs/0907.4066, submitted.

[11]

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
http://hal.inria.fr/docs/00/38/72/14/PDF/blanc-lebris.pdf, in press.

[12]

X. Blanc, C. Le Bris, F. Legoll, T. Lelièvre.
Beyond multiscale and multiphysics: multimaths for model coupling, in: Networks and heterogeneous Media, 2009, submitted.

[13]

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
http://hal.inria.fr/inria-00282107/en/, accepted.

[14]

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.

[15]

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, n^o 41–44, p. 3187–3206
http://dx.doi.org/10.1016/j.cma.2009.05.019.

[16]

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.

[17]

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.

[18]

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.

[19]

C. Brouder, G. Stoltz, G. Panati.
The many-body Green function of degenerate systems, in: Phys. Rev. Lett., 2009, accepted for publication.

[20]

E. Cancès, R. Chakir, Y. Maday.
Numerical analysis of nonlinear eigenvalue problems, in: Journal of Scientific Computing, 2009, submitted, preprint arXiv:0905.1645.

[21]

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.

[22]

E. Cancès, M. Lewin.
The dielectric permittivity of crystals in the reduced Hartree-Fock approximation, in: Arch. Ration. Mech. Anal., 2009, in press.

[23]

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.

[24]

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, n^o 10, 105034 p
http://stacks.iop.org/1367-2630/11/105034.

[25]

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.

[26]

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.

[27]

E. Faou, T. Lelièvre.
Conservative stochastic differential equations : Mathematical and numerical analysis, in: Mathematics of computation, 2009, vol. 78, p. 2047–2074.

[28]

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, n^o 5-8, p. 644-656.

[29]

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.

[30]

A. Grigoriu, G. Turinici.
Projector space optimization in quantum control, in: ESAIM Proc, 2009, vol. 27, p. 171-179.

[31]

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.

[32]

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.

[33]

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, n^o 6, 063411 p
http://link.aps.org/abstract/PRA/v79/e063411.

[34]

C. Le Bris, F. Legoll.
Integrators for highly oscillatory Hamiltonian systems: an homogenization approach, in: DCDS-B, 2009
http://hal.inria.fr/inria-00165293/en/, in press.

[35]

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.

[36]

F. Legoll, T. Lelièvre.
Effective dynamics using conditional expectations, in: Nonlinearity, 2009, submitted, preprint arXiv:0906.4865.

[37]

F. Legoll, M. Luskin, R. Moeckel.
Non-ergodicity of Nosé-Hoover dynamics, in: Nonlinearity, 2009, vol. 22, p. 1673-1694.

[38]

T. Lelièvre.
A general two-scale criteria for logarithmic Sobolev inequalities, in: Journal of Functional Analysis, 2009, vol. 256, n^o 7, p. 2211-2221.

[39]

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.

[40]

J.-B. Maillet, G. Stoltz.
Sampling constraints in average: The example of Hugoniot curves, in: Appl. Math. Res. Express, 2009, abn004 p.

[41]

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.

[42]

G. Stoltz, M. Lazzeri, F. Mauri.
Thermal transport in isotopically disordered carbon nanotubes, in: J. Phys.: Cond. Matter, 2009, vol. 21, 245302 p.

[43]

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

[44]

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)

[45]

I. Dabo.
Towards First-principles Electrochemistry: Ab-initio Study of Electrochemical Energy Conversion Systems, Lambert Academic Publishing, 2009.

[46]

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, n^o 1, in press.

[47]

C. Le Bris.
1, in: Some numerical approaches for “weakly” random homogenization, Springer Lecture Notes in Computational Sciences and Engineering, Springer, 2009, submitted.

[48]

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.

[49]

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

[50]

X. Blanc, F. Legoll.
A numerical strategy for coarse-graining two-dimensional atomistic models at finite temperature: the scalar case, 2010, in preparation.

[51]

N. Chopin, T. Lelièvre, G. Stoltz.
Adaptive methods for efficient sampling of posterior distributions, 2010, in preparation.

[52]

B. Dickson, F. Legoll, T. Lelièvre, G. Stoltz, P. Fleurat-Lessard.
Free energy calculations: An efficient adaptive biasing potential method, 2009, arXiv preprint.

[53]

A. Iacobucci, F. Legoll, S. Olla, G. Stoltz.
Thermal conductivity of the Toda Lattice with conservative noise, 2010, in preparation.

[54]

T. Lelièvre, M. Rousset, G. Stoltz.
Thermodynamic integration and nonequilibrium switching with Langevin dynamics, 2010, in preparation.

[55]

T. Lelièvre, M. Rousset, G. Stoltz.
Free Energy Computations: A Mathematical Perspective, Imperial College Press, 2010, book in preparation.