Frédéric LEGOLL

Organization: ENPC
Research Unit: UR Navier, Heterogeneous structures team
Phone: 33 1 64 15 37 81
Fax: 33 1 64 15 37 41
E-mail: legoll at lami.enpc.fr
Office: V 014
Mail:
LAMI - ENPC
6 et 8 avenue Blaise Pascal
Cité Descartes - Champs sur Marne
77455 Marne la Vallée Cedex 2 (FRANCE)

I am currently a researcher at UR Navier (LAMI laboratory), Ecole Nationale des Ponts et Chaussées.

During the year 2004-2005, I was a postdoctoral fellow at the Institute for Mathematics and its Applications (IMA, part of the University of Minnesota, Minneapolis). I participated in the thematic year on Mathematics of Materials and Macromolecules: Multiple Scales, Disorder, and Singularities.

I defended my PhD thesis on August 31st, 2004 (abstract, ps.gz (862 Ko) or pdf (2.5 Mo) file):

Title

Molecular and multiscale methods for the numerical simulation of materials.

Keywords

Supervisors

Claude Le Bris

CERMICS

Yvon Maday

Laboratoire Jacques-Louis Lions

My resume (pdf file).

Forthcoming events:

4th European Conference on Computational Mechanics, May 16-21, 2010: with H. Ben Dhia (Centrale Paris), F. Feyel (Onera and ENSMP) and V. Kouznetsova (TU Eindhoven), we co-organize a mini-symposium on "Arlequin, FE2 and other embedded domains methods for multimodel and multiscale mechanical problems: advances, analyses and computation of challenging fine scales applications".

Multiscale Molecular Modelling conference, June 30 - July 3, 2010: with T. Lelièvre, we co-organize a mini-symposium on "Coarse-graining and effective dynamics in molecular simulation".

Research themes:

Methods and algorithms for molecular dynamics (see the website of the Action de Recherche Collaborative INRIA PRESTISSIMO).
Numerical analysis of micro-macro models for solids, coupling an atomistic model with a continuum mechanics model.

Collaborations with the Molecular and Multiscale Modelling team of the CERMICS.
Member of the MICMAC project, which is a INRIA-CERMICS project.

See also the Action Concertée Incitative Simulation moléculaire webpage.

Journal articles:

C. Le Bris and F. Legoll, Integrators for highly oscillatory Hamiltonian systems: an homogenization approach, Discrete and Continuous Dynamical Systems - B, vol. 13 (2), 347-373 (2010).
A. Iacobucci, F. Legoll, S. Olla and G. Stoltz, Thermal conductivity of the Toda lattice with conservative noise, arxiv preprint 0912.3416, december 2009.
B. Dickson, F. Legoll, T. Lelièvre, G. Stoltz and P. Fleurat-Lessard, Free energy calculations: An efficient adaptive biasing potential method, arxiv preprint 0911.2090, november 2009.
F. Legoll and T. Lelièvre, Effective dynamics using conditional expectations, arxiv preprint 0906.4865, june 2009.
R. Costaouec, C. Le Bris and F. Legoll, Approximation numérique d'une classe de problèmes en homogénéisation stochastique (Numerical approximation of a class of problems in stochastic homogenization), C. R. Acad. Sci. Paris, Série I, vol. 348 (1-2), 99-103 (2010).
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 and P. Wittbold eds., de Gruyter Proceedings in Mathematics, 193-245 (2009).
F. Legoll, M. Luskin and R. Moeckel, Non-ergodicity of Nosé-Hoover dynamics, Nonlinearity, vol. 22 (7), 1673-1694 (2009).
M. Hammoud, D. Duhamel, K. Sab and F. Legoll, Coupled Discrete and Continuum Approach to the Behavior of Ballast, Ninth International Conference on Computational Structures Technology proceeding, Athens (september 2008).
E. Cancès, F. Legoll, M.-C. Marinica, K. Minoukadeh and F. Willaime, Some improvements of the activation-relaxation technique method for finding transition pathways on potential energy surfaces, Journal of Chemical Physics, vol. 130 (11), 114711 (2009).
X. Blanc, C. Le Bris, F. Legoll and C. Patz, Finite-temperature coarse-graining of one-dimensional models: mathematical analysis and computational approaches, INRIA preprint RR-6544 (may 2008), accepted for publication in Journal of Nonlinear Science.
B. Leimkuhler, F. Legoll and E. Noorizadeh, A temperature control technique for nonequilibrium molecular simulation, Journal of Chemical Physics, vol. 128 (7), 074105 (2008).
F. Legoll, T. Lelièvre and G. Stoltz, Some remarks on sampling methods in molecular dynamics, ESAIM Proceedings, vol. 22, 217-233 (2008).
C. Le Bris and F. Legoll, Dérivation de schémas numériques symplectiques pour des systèmes hamiltoniens hautement oscillants (derivation of symplectic numerical schemes for highly oscillatory hamiltonian systems), C. R. Acad. Sci. Paris, Série I, vol. 344 (4), 277-282 (2007).
F. Legoll, M. Luskin and R. Moeckel, Non-ergodicity of the Nosé-Hoover Thermostatted Harmonic Oscillator, Archive for Rational Mechanics and Analysis, vol. 184 (3), 449-463 (2007).
E. Cancès, F. Legoll and G. Stoltz, Theoretical and numerical comparison of some sampling methods for molecular dynamics, Mathematical Modelling and Numerical Analysis, vol. 41 (2), 351-389 (2007).
X. Blanc, C. Le Bris and F. Legoll, Analysis of a prototypical multiscale method coupling atomistic and continuum mechanics: the convex case, Acta Mathematicae Applicatae Sinica, vol. 23 (2), 209-216 (2007).
X. Blanc, C. Le Bris and F. Legoll, Analysis of a prototypical multiscale method coupling atomistic and continuum mechanics, Mathematical Modelling and Numerical Analysis, vol. 39 (4), 797-826 (2005).
Numerical homogenization of nonlinear viscoplastic two-dimensional polycrystals, Computational and Applied Mathematics, vol. 23 (2-3), 309-325 (2004).
E. Cancès, F. Castella, Ph. Chartier, E. Faou, C. Le Bris, F. Legoll and G. Turinici, High-order averaging schemes with error bounds for thermodynamical properties calculations by molecular dynamics simulations, Journal of Chemical Physics, vol. 121 (21), 10346-10355 (2004).
E. Cancès, F. Castella, Ph. Chartier, E. Faou, C. Le Bris, F. Legoll and G. Turinici, Long-time averaging for integrable Hamiltonian dynamics, Numerische Mathematik, vol. 100 (2), 211-232 (2005).
F. Legoll and R. Monneau, Designing reversible measure invariant algorithms with applications to molecular dynamics, Journal of Chemical Physics, vol. 117 (23), 10452-10464 (2002).

Conferences:

Mini-symposium Numerical methods and their applications in molecular simulation (ICNAAM 2009 conference, Crete, September 18-22, 2009), organized with E. Cancès.

Mini-symposium "Multimodel and Multiscale Approaches in Solid Mechanics: Algorithms and Applications Advances" (10th US National Congress on Computational Mechanics, Columbus, July 16-19, 2009), organized with H. Ben Dhia.

Workshop Numerical methods in molecular simulation (HIM, Bonn, April 7-11, 2008), organised with Tony Lelièvre, Mathias Rousset and Gabriel Stoltz.

Workshop on Models and numerical methods for granular materials (ENPC, November 19-21, 2007), organized with François Castella (this workshop is part of the GdR CHANT activities).

Mini-symposium Molecular dynamics (SciCADE 2007 conference, Saint-Malo, July 9-13, 2007), organised with Eric Darve.

Conference on Molecular simulation: algorithmic and mathematical aspects (IHP, Paris, 1-3 december 2004).

Workshop PRESTISSIMO (IHP, Paris, 11-12 december 2003), on Molecular dynamics and long term integration.

Short term visits:

Minneapolis, may 2009: 3 weeks at the IMA (Institute for Mathematics and its Applications).
Berlin, july 2008: 3 weeks at the Technische Universität, with participation in the program Analytical and numerical aspects of partial differential equations.
Bonn, spring 2008: 3 weeks with the HIM Junior Trimester Program on Computational Mathematics (Numerical methods in molecular simulation, organised with Tony Lelièvre, Mathias Rousset and Gabriel Stoltz).
Minneapolis, april 2006: 3 weeks at the IMA (Institute for Mathematics and its Applications).

Teaching activities:

since sept. 2008: Multiscale problems: theoretical and numerical aspects (M2 Mathématiques et Applications, Université Pierre et Marie Curie Paris 6).
- The course webpage (in french).

since sept. 2006: Mathematics of multiscale models (39h in the second term), with Mathieu Lewin.
- The course webpage (in french).

in 2007-2008: Introduction to statistical physics and quantum physics (39h in the second term), with Ismaila Dabo, Jean-Noel Roux and Stephane Rodts.
- The course webpage (in french).

since sept. 2002: Analysis course (36h in the first term), managed by Eric Cancès.
- Course syllabus, course webpage (in french).

More details on the cursus at the ENPC.