Section: Dissemination

Promoting Scientific Activities

E. Cancès

• is the director of CERMICS, the Applied Mathematics department at École des Ponts,

• is a member of the editorial boards of Mathematical Modelling and Numerical Analysis (2006-), SIAM Journal of Scientific Computing (2008-), SIAM Multiscale Modeling and Simulation (2012-), and the Journal of Computational Mathematics (2017-),

• has co-organized an Oberwolfach workshop (March), an IMA workshop (March), the 2018 SIAM MS conference (July), and an ISCD summer school (July - August),

• was a member of the DFG Review Panel “Mathematics” for Clusters of Excellence, Cologne, April.

V. Ehrlacher

• is a member of the “Conseil d'Enseignement et de Recherche” of Ecole des Ponts,

• has co-organized the GdR MASCOT-NUM Working meeting on “Uncertainty quantification in materials science”, at IHP, May (with J. Baccou, J. Reygner and G. Perrin).

G. Ferré and J. Roussel have co-organized the working group J-PSI (Jeunes chercheurs en physique statistique et interactions, until July) at IHP. The working group was provided financial support from the SMAI through a BOUM grant, and ended with a one-day conference in June at Inria Paris.

C. Le Bris is a managing editor of Networks and Heterogeneous Media. He is a member of the editorial boards of Annales mathématiques du Québec (2013-), Archive for Rational Mechanics and Analysis (2004-), COCV (Control, Optimization and Calculus of Variations) (2003-), Mathematics in Action (2008-), Nonlinearity (2005-), Journal de Mathématiques Pures et Appliquées (2009-), Pure and Applied Analysis (2018-). He is a member of the editorial boards of the monograph series Mathématiques & Applications, Series, Springer (2008-), Modelling, Simulations and Applications, Series, Springer (2009-), Springer Monographs in Mathematics, Springer (2016-). He is a member of

• the Cabinet of the High Commissioner for Atomic Energy (until September),

• the “International Scientific Advisory Committee” of the Centre de Recherche Mathématique, Université de Montréal (until mid-2018),

• the “Advisory Board” of the DFG Cluster of Excellence Engineering of Advanced Materials, Erlangen,

• the “International Scientific Advisory Board” of the DFG research center Matheon, Berlin,

• the “Conseil scientifique de la SMAI” (Scientific Council of the French Applied Maths Society),

• the International Mathematical Union Circle,

• the “Conseil de la Faculté des sciences et ingénierie”, Sorbonne Université.

He is the president of the scientific advisory board of the Institut des Sciences du calcul et des données, Sorbonne Université. He has held a regular position of Visiting Professor at the University of Chicago.

F. Legoll

• is a member of the editorial board of SIAM MMS (2012-) and of ESAIM: Proceedings and Surveys (2012-),

• is a member of the ANR committee CES-40 "mathématiques et informatique".

T. Lelièvre

• is editor-in-chief of ESAIM: Proceedings and Surveys (with D. Chafai, C. Imbert and P. Lafitte),

• is a member of the editorial boards of IMA: Journal of Numerical Analysis and SIAM/ASA Journal of Uncertainty Quantification,

• is a member of the “Conseil d'Administration” of SMAI and École des Ponts,

Together with G. Stoltz, they have

• co-organized the Workshop “Advances in Computational Statistical Physics”, CIRM, September (with G. Pavliotis),

• co-organized the CECAM discussion meeting “Coarse-graining with Machine Learning in molecular dynamics”, Sanofi Campus Gentilly, December (with P. Gkeka, P. Monmarché).

G. Stoltz

• is a member of the scientific council of UNIT (Université Numérique Ingénierie et Technologie),

• co-organized with C. Robert the workshop “Computational Statistics and Molecular Simulation: A Practical Cross-Fertilization” (BIRS-Oaxaca, November),

• co-organizes the working group “Machine learning and optimization” of the Labex Bezout (with W. Hachel and R. Elie).

Conference participation

Members of the project-team have delivered lectures in the following seminars, workshops and conferences:

• S. Boyaval, weekly seminar of Laboratoire Jean Kuntzmann, Grenoble, February,

• S. Boyaval, GDR EGRIN annual meeting, Clermont-Ferrand, June,

• S. Boyaval, La Trobe University – Kyushu University joint Industrial Math seminar, Melbourne, September,

• E. Cancès, Energy and forces workshop, Cambridge, UK, January,

• E. Cancès, workshop “Mathematical models and computation of nonlinear problems”, China, January,

• E. Cancès, weekly seminar of the mathematics department, Sapienza University of Rome, February,

• E. Cancès, weekly seminar of Maison de la Simulation, Saclay, March,

• E. Cancès, 2D materials workshop, Minneapolis, March,

• E. Cancès, Fields Institute workshop, Toronto, May,

• E. Cancès, workshop on computational mathematics, Suzhou, China, June,

• E. Cancès, Centre Henri Lebesgue workshop, Rennes, June,

• E. Cancès, SIAM Materials Science conference, Portland, July,

• E. Cancès, IPAM workshop, Los Angeles, August,

• E. Cancès, GAMM workshop, Aachen, September,

• E. Cancès, Franco-German Meeting Workshop on Mathematical Aspects in Computational Chemistry, Aachen, September,

• E. Cancès, CECAM workshop, Lausanne, November,

• E. Cancès, workshop “Big data challenges for predictive modeling of complex systems”, Hong Kong, November,

• V. Ehrlacher, Groupe de travail ENS Rennes, January,

• V. Ehrlacher, workshop on “Mathematical Methods in Quantum Chemistry”, Oberwolfach, Germany, March,

• V. Ehrlacher, Séminaire DEFI-MEDISIM-POEMS, October,

• G. Ferré, CERMICS PhD Seminar, Paris, February,

• G. Ferré, Les probabilités de demain, IHP, Paris, March,

• G. Ferré, Congrès National d'Analyse Numérique, Cap d'Agde, May,

• G. Ferré, International Conference in Monte Carlo and Quasi Monte Carlo Methods in Scientific Computing, Rennes, July,

• G. Ferré, SIAM Materials Science conference, Portland, July (two talks),

• G. Ferré, Franco-German Meeting Workshop on Mathematical Aspects in Computational Chemistry, Aachen, September,

• G. Ferré, Student Probability Seminar, Courant Institute of Mathematical Science, New-York, December,

• M. Josien, CANUM conference, Cap d'Agde, May,

• M. Josien, SIAM Materials Science, Portland, USA, July,

• F. Hédin, “PinT 7th Workshop on Parallel-in-Time methods”, Roscoff Marine Station, France, May,

• F. Hédin, “CECAM Workshop, Frontiers of coarse graining in molecular dynamics”, Zuse Institute Berlin, Germany, July,

• F. Hédin, CIRM Conference “Advances in Computational Statistical Physics”, September,

• C. Le Bris, Séminaire Pierre-Louis Lions, Collège de France, January,

• C. Le Bris, Applied Mathematics Colloquium of the University of Maryland, February,

• C. Le Bris, PDE seminar, University of Chicago, April,

• C. Le Bris, Journées de l'Ecole Doctorale Carnot-Pasteur, Université de Besançon, June,

• C. Le Bris, Journées Scientifiques de Marcoule, CEA Marcoule, June,

• C. Le Bris, Journées de Cadarache, CEA Cadarache, June,

• C. Le Bris, (plenary lecture) 25th International Conference on Domain Decomposition Methods, St. John's, Canada, July,

• C. Le Bris, LMS Durham Research Symposium on Homogenization in Disordered Media, Durham, UK, August,

• C. Le Bris, Groupe de travail Calcul des Variations Paris-Ile de France, November

• F. Legoll, EMMC conference, Nantes, March,

• F. Legoll, University of Chicago, CAMP seminar, Chicago, USA, May,

• F. Legoll, AIMS conference, Taipei, Taiwan, July,

• F. Legoll, NumDiff conference, Halle, Germany, September,

• T. Lelièvre, Journée de l'ANR CINE-PARA, Université Paris 13, January,

• T. Lelièvre, Workshop “Interplay of Analysis and Probability in Applied Mathematics”, Oberwolfach, Feburary,

• T. Lelièvre, Séminaire de la Maison de la Simulation, Saclay, March,

• T. Lelièvre, Séminaire du LJK, Grenoble, March,

• T. Lelièvre, Séminaire Statistical Machine Learning in Paris, Paris, April,

• T. Lelièvre, Workshop “Data-driven modelling of complex systems”, ATI, London, May,

• T. Lelièvre, Workshop “Uncertainty quantification in materials science”, IHP, Paris, May,

• T. Lelièvre, Séminaire Mathématiques pour l'Industrie et la Physique, Toulouse, May,

• T. Lelièvre, Fields Institute, “Focus Program on Nanoscale Systems and Coupled Phenomena: Mathematical Analysis, Modeling, and Applications”, Toronto, May,

• T. Lelièvre, Workshop “Simulation and probability: recent trends”, Rennes, June,

• T. Lelièvre, Workshop “Particle based methods”, ICMS, Edinburgh, July,

• T. Lelièvre, CECAM workshop “Frontiers of coarse graining in molecular dynamics”, Berlin, July,

• T. Lelièvre, Franco-German Workshop on mathematical aspects in computational chemistry, Aachen, September,

• T. Lelièvre, Séminaire “Simulation, Incertitudes et Méta-modèles”, CEA Saclay, October,

• T. Lelièvre, Workshop “Computational Statistics and Molecular Simulation: A Practical Cross-Fertilization”, Oaxaca, November,

• T. Lelièvre, Groupe de travail Évolution de Populations et Systèmes de Particules en Interaction, Ecole Polytechnique, December,

• A. Levitt, Mathematical Methods in Quantum Chemistry, Oberwolfach, March,

• A. Levitt, Analytical & Numerical Methods in Quantum Transport, Aalborg, May,

• A. Levitt, Beijing Normal University seminar, June,

• A. Levitt, Chinese Academy of Sciences seminar, June,

• A. Levitt, Franco-German Meeting Workshop on Mathematical Aspects in Computational Chemistry, Aachen September,

• P.-L. Rothé, PhD seminar, Inria Paris, June,

• J. Roussel, SIAM Materials Science conference, Portland, July,

• J. Roussel, Monte Carlo & Quasi-Monte Carlo Methods conference, Rennes, France, July,

• L. Silva Lopes, CECAM Coarse Graining Workshop, Berlin, Germany, July,

• L. Silva Lopes, Advances in Computational Statistical Physics, Marseille, September,

• S. Siraj-Dine, SIAM Materials Science conference, Portland, July,

• G. Stoltz, Seminar of the polymer physics group, ETH Zürich, February,

• G. Stoltz, Applied mathematics seminar Duke University, Durham, North Carolina, USA, February,

• G. Stoltz, Statistical Machine Learning in Paris seminar, Paris, April,

• G. Stoltz, Focus Program on Nanoscale Systems and Coupled Phenomena: Mathematical Analysis, Modeling, and Applications, Fields institute, Toronto, Canada, May,

• G. Stoltz, Journées scientifiques Inria, Bordeaux, France, June,

• G. Stoltz, Applied mathematics seminar Courant Institute of Mathematical Sciences, New York, October,

• G. Stoltz, Inria-LJLL seminar, December,

• P. Terrier, Minerals, Metals & Materials Society Annual Meeting & Exhibition, Phoenix, March,

• P. Terrier, CANUM, Cap d'Adge, June.

Members of the project-team have delivered the following series of lectures:

• E. Cancès, Fourier transform and applications in quantum physics and chemistry, 9h, GDR CORREL spring school, Paris, April,

• E. Cancès, Optimization problems in molecular simulation, 12h, ISCD summer school, Roscoff, July,

• E. Cancès, Mathematical methods and numerical algorithms for quantum chemistry, 12h, MWM autumn school, Gelsenkirchen, October,

• C. Le Bris, Aziz Lectures, University of Maryland, College Park, February,

• C. Le Bris, Fields Institute Coxeter Lecture Series, Toronto, May,

• T. Lelièvre, Mini-school math/chemistry GDR CORREL, 9h, April,

• T. Lelièvre, Lectures on “Stochastic numerical methods and molecular dynamics simulations” (15h), Ecole d'été ISCD (Sorbonne Université), Roscoff, August.

Members of the project-team have presented posters in the following seminars, workshops and international conferences:

• A. Lesage, Fifth workshop on thin structures, Naples, Italy, September,

• J. Roussel, Advances in Computational Statistical Physics, CIRM, Marseille, France, September,

• G. Ferré, Data-driven modelling of Complex Systems, Alan Turing Institute, London,

• G. Ferré, Simulation Aléatoire : problèmes actuels, Inria Rennes,

• G. Ferré, Advances in Computational Statistical physics, CIRM.

Members of the team have benefited from long-term stays in institutions abroad:

• G. Ferré, Courant Institute of Mathematical Science, New York University, New York, USA, October-November,

• P.-L. Rothé, Department of Applied Mathematics, University of Washington, Seattle, USA, April-May.

Members of the project-team have participated (without giving talks nor presenting posters) in the following seminars, workshops and international conferences:

• G. Ferré YES'X Workshop, Scalable Statistics: Accuracy and computational complexity, March,

• M. Josien, Coxeter Lecture Series, Seminar talks, Toronto, Canada, May

• A. Lesage, CANUM conference, Cap d'Agde, May,

• A. Lesage, 6th European conference on computational mechanics, Glasgow, United Kingdom, June,

• M. Ramil, Perspectives en physique statistique computationnelle au CIRM (Centre International de Recherche Mathématiques), Marseille, September,

• M. Ramil, Journées Kolmogorov, Evry, September,

• M. Ramil, ANR EFI workshop, Lyon, November,

• P.-L. Rothé, 6th European conference on computational mechanics, Glasgow, United Kingdom, June,

• P.-L. Rothé, FreeFem++ days, Paris, December,

• S. Siraj-Dine, Workshop Mathematical Challenges in Quantum Mechanics, Rome, February,

• S. Siraj-Dine, Oberwolfach Workshop on Mathematical Methods in Quantum Chemistry, March,

• S. Siraj-Dine, ICMP XIX Congress on Mathematical Physics, Montréal, July.

Software development and contributions

• A. Levitt has implemented a method to construct maximally-localized Wannier functions for metals. A. Levitt and S. Siraj-Dine have implemented a method for the computation of Wannier functions of topological insulators. Both these methods are available at https://github.com/antoine-levitt/wannier.

• J. Roussel and G. Stoltz have restructured the SIMOL code, in particular separating core functions, routines for quantum simulations and advanced features for molecular dynamics, in order to obtain a simpler and more accessible base code. The code is available at https://gitlab.inria.fr/matherials/simol/.

• A first implementation of the Generalized Parallel Replica algorithm, developed by F. Hédin and T. Lelièvre, is available at https://gitlab.inria.fr/parallel-replica/gen.parRep. The objective of the gen.parRep software is to popularize the use of the Parallel Replica algorithm to biological systems. Molecular dynamics is performed by using external codes linked to this program such as OpenMM. This is the first publicly available implementation of the Generalized Parallel Replica method targeting frequently encountered metastable biochemical systems, such as conformational equilibria or dissociation of protein-ligand complexes. We refer to the preprint [22] for more details.