Bibliography

Major publications by the team in recent years

• 1E. 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).
• 2E. 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.
• 3I. 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.
• 4J.-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.
• 5C. 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.
• 6T. 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

• 7H. Alrachid, T. Lelièvre, R. Talhouk.
  Local and global solution for a nonlocal Fokker–Planck equation related to the adaptive biasing force process, in: Journal of Differential Equations, 2016, vol. 260, n^o 9, pp. 7032 - 7058. [ DOI : 10.1016/j.jde.2016.01.020 ]
  https://hal.archives-ouvertes.fr/hal-01244976
• 8F. Aviat, A. Levitt, B. Stamm, Y. Maday, P. Ren, J. W. Ponder, L. Lagardere, J.-P. Piquemal.
  Truncated Conjugate Gradient (TCG): an optimal strategy for the analytical evaluation of the many-body polarization energy and forces in molecular simulations, in: Journal of Chemical Theory and Computation, November 2016. [ DOI : 10.1021/acs.jctc.6b00981 ]
  https://hal.archives-ouvertes.fr/hal-01395833
• 9X. Blanc, C. Le Bris, F. Legoll.
  Some variance reduction methods for numerical stochastic homogenization, in: Philosophical Transactions of the Royal Society of London. A (1887–1895), 2016, vol. 374, n^o 2066, 20150168 p.
  https://hal.archives-ouvertes.fr/hal-01196499
• 10F. Bouchut, S. Boyaval.
  Unified derivation of thin-layer reduced models for shallow free-surface gravity flows of viscous fluids, in: European Journal of Mechanics - B/Fluids, January 2016, vol. 55, n^o 1, pp. 116-131. [ DOI : 10.1016/j.euromechflu.2015.09.003 ]
  https://hal-enpc.archives-ouvertes.fr/hal-00833468
• 11C.-E. Bréhier, M. Gazeau, L. Goudenège, T. Lelièvre, M. Rousset.
  Unbiasedness of some generalized adaptive multilevel splitting algorithms, in: The Annals of Applied Probability : an official journal of the institute of mathematical statistics, 2016, vol. 26, n^o 6, pp. 3559 - 3601. [ DOI : 10.1214/16-AAP1185 ]
  https://hal.archives-ouvertes.fr/hal-01142704
• 12E. Cancès, D. Gontier, G. Stoltz.
  A mathematical analysis of the GW0 method for computing electronic excited state energies of molecules, in: Reviews in Mathematical Physics, June 2016. [ DOI : 10.1142/S0129055X16500082 ]
  https://hal.archives-ouvertes.fr/hal-01160926
• 13G. Di Gesù, T. Lelièvre, D. Le Peutrec, B. Nectoux.
  Jump Markov models and transition state theory: the quasi-stationary distribution approach, in: Faraday Discussions, 2016, vol. 260, n^o 9, pp. 7032 - 7058. [ DOI : 10.1039/C6FD00120C ]
  https://hal.archives-ouvertes.fr/hal-01314233
• 14A. B. Duncan, T. Lelièvre, G. A. Pavliotis.
  Variance Reduction Using Nonreversible Langevin Samplers, in: Journal of Statistical Physics, 2016, vol. 163, n^o 3, pp. 457 - 491, 29 pages. [ DOI : 10.1007/s10955-016-1491-2 ]
  https://hal.archives-ouvertes.fr/hal-01164466
• 15M. Fathi, G. Stoltz.
  Improving dynamical properties of metropolized discretizations of overdamped Langevin dynamics, in: Numerische Mathematik, November 2016. [ DOI : 10.1007/s00211-016-0849-3 ]
  https://hal.archives-ouvertes.fr/hal-01153573
• 16G. Faure, J. Roussel, J. -B. Maillet, G. Stoltz.
  Size consistency in Smoothed Dissipative Particle Dynamics, in: Physical Review E , October 2016. [ DOI : 10.1103/PhysRevE.94.043305 ]
  https://hal.archives-ouvertes.fr/hal-01345009
• 17A.-A. Homman, J.-B. Maillet, J. Roussel, G. Stoltz.
  New parallelizable schemes for integrating the Dissipative Particle Dynamics with Energy Conservation, in: The Journal of Chemical Physics, January 2016. [ DOI : 10.1063/1.4937797 ]
  https://hal.archives-ouvertes.fr/hal-01180558
• 18J. Infante Acevedo, T. Lelièvre.
  A non linear approximation method for solving high dimensional partial differential equations: Application in finance, in: Mathematics and Computers in Simulation, 2016. [ DOI : 10.1016/j.matcom.2016.07.013 ]
  https://hal-enpc.archives-ouvertes.fr/hal-00861892
• 19T. Jourdan, G. Stoltz, F. Legoll, L. Monasse.
  An accurate scheme to solve cluster dynamics equations using a Fokker-Planck approach, in: Computer Physics Communications, June 2016, vol. 207, 170 p. [ DOI : 10.1016/j.cpc.2016.06.001 ]
  https://hal-cea.archives-ouvertes.fr/cea-01302986
• 20C. Le Bris, F. Legoll.
  Examples of computational approaches for elliptic, possibly multiscale PDEs with random inputs, in: Journal of Computational Physics, 2017, vol. 328, pp. 455-473.
  https://hal.archives-ouvertes.fr/hal-01304040
• 21C. Le Bris, F. Legoll, F. Madiot.
  A numerical comparison of some Multiscale Finite Element approaches for advection-dominated problems in heterogeneous media, in: ESAIM: Mathematical Modelling and Numerical Analysis, 2016.
  https://hal.archives-ouvertes.fr/hal-01235642
• 22C. Le Bris, F. Legoll, F. Madiot.
  Stabilisation de problèmes non coercifs via une méthode numérique utilisant la mesure invariante (Stabilization of non-coercive problems using the invariant measure), in: Comptes Rendus Mathématique, 2016, vol. 354, n^o 8, pp. 799-803.
  https://hal.archives-ouvertes.fr/hal-01348854
• 23C. Le Bris, F. Legoll, W. Minvielle.
  Special Quasirandom Structures: a selection approach for stochastic homogenization, in: Monte Carlo Methods and Applications, 2016, vol. 22, n^o 1, pp. 25-54.
  https://hal.archives-ouvertes.fr/hal-01194480
• 24T. Lelièvre, G. Stoltz.
  Partial differential equations and stochastic methods in molecular dynamics, in: Acta Numerica, May 2016, vol. 25, pp. 681-880. [ DOI : 10.1017/S0962492916000039 ]
  https://hal.archives-ouvertes.fr/hal-01334088
• 25B. Marchand, L. Chamoin, C. Rey.
  Real-time updating of structural mechanics models using Kalman filtering, modified Constitutive Relation Error and ProperGeneralized Decomposition, in: International Journal for Numerical Methods in Engineering, 2016. [ DOI : 10.1002/nme.5197 ]
  https://hal.archives-ouvertes.fr/hal-01241738
• 26S. Redon, G. Stoltz, Z. Trstanova.
  Error Analysis of Modified Langevin Dynamics, in: Journal of Statistical Physics, June 2016. [ DOI : 10.1007/s10955-016-1544-6 ]
  https://hal.archives-ouvertes.fr/hal-01263700
• 27K. Sab, F. Legoll, S. Forest.
  Stress gradient elasticity theory : existence and uniqueness of solution, in: Journal of Elasticity, 2016, vol. 123, n^o 2, pp. 179-201. [ DOI : 10.1007/s10659-015-9554-1 ]
  https://hal.archives-ouvertes.fr/hal-01288563
• 28I. G. Tejada, L. Brochard, T. Lelièvre, G. Stoltz, F. Legoll, E. Cancès.
  Coupling a reactive potential with a harmonic approximation for atomistic simulations of material failure, in: Computer Methods in Applied Mechanics and Engineering, 2016, vol. 305, pp. 422 - 440. [ DOI : 10.1016/j.cma.2016.03.011 ]
  https://hal.archives-ouvertes.fr/hal-01196505
• 29I. Teo, C. G. Mayne, K. Schulten, T. Lelièvre.
  Adaptive Multilevel Splitting Method for Molecular Dynamics Calculation of Benzamidine-Trypsin Dissociation Time, in: Journal of Chemical Theory and Computation, June 2016, vol. 12, n^o 6, pp. 2983 - 2989. [ DOI : 10.1021/acs.jctc.6b00277 ]
  https://hal.archives-ouvertes.fr/hal-01389074

Conferences without Proceedings

• 30F. Pled, L. Chamoin, P.-E. Allier, P. Ladevèze.
  On the control of PGD reduced-order approximations: error estimation and adaptivity, in: European Congress on Computational Methods in Applied Sciences and Engineering (ECCOMAS 2016), Hersonissos, Crete Island, Greece, June 2016.
  https://hal.archives-ouvertes.fr/hal-01306402

Other Publications

• 31X. Antoine, A. Levitt, Q. Tang.
  Efficient spectral computation of the stationary states of rotating Bose-Einstein condensates by the preconditioned nonlinear conjugate gradient method, November 2016, working paper or preprint.
  https://hal.archives-ouvertes.fr/hal-01393094
• 32A. Bakhta, V. Ehrlacher.
  Cross-diffusion systems with non-zero flux and moving boundary conditions, November 2016, working paper or preprint.
  https://hal.archives-ouvertes.fr/hal-01397682
• 33N. Berglund, G. Di Gesù, H. Weber.
  An Eyring–Kramers law for the stochastic Allen–Cahn equation in dimension two, April 2016, working paper or preprint.
  https://hal.archives-ouvertes.fr/hal-01304559
• 34X. Blanc, M. Josien.
  From the Newton equation to the wave equation : the case of shock waves: De l'équation de Newton à l'équation des ondes dans le cas d'ondes de chocs, May 2016, working paper or preprint.
  https://hal.archives-ouvertes.fr/hal-01314690
• 35S. Boyaval.
  Johnson-Segalman – Saint-Venant equations for viscoelastic shallow flows in the elastic limit, November 2016, working paper or preprint.
  https://hal.inria.fr/hal-01402628
• 36E. Cancès, P. Cazeaux, M. Luskin.
  Generalized Kubo Formulas for the Transport Properties of Incommensurate 2D Atomic Heterostructures, November 2016, working paper or preprint.
  https://hal.inria.fr/hal-01403588
• 37E. Cancès, G. Dusson, Y. Maday, B. Stamm, M. Vohralík.
  Guaranteed and robust a posteriori bounds for Laplace eigenvalues and eigenvectors: conforming approximations, December 2016, working paper or preprint.
  https://hal.inria.fr/hal-01194364
• 38É. Cancès, A. Levitt, G. Panati, G. Stoltz.
  Robust determination of maximally-localized Wannier functions, May 2016, working paper or preprint.
  https://hal.archives-ouvertes.fr/hal-01323700
• 39G. Di Gesù, M. Mariani.
  Full metastable asymptotic of the fisher information, November 2016, working paper or preprint.
  https://hal.archives-ouvertes.fr/hal-01400800
• 40V. Ehrlacher, D. Lombardi.
  A dynamical adaptive tensor method for the Vlasov-Poisson system, June 2016, working paper or preprint.
  https://hal.archives-ouvertes.fr/hal-01335507
• 41G. Fort, B. Jourdain, T. Lelievre, G. Stoltz.
  Convergence and efficiency of adaptive importance sampling techniques with partial biasing, October 2016, working paper or preprint.
  https://hal.archives-ouvertes.fr/hal-01389996
• 42C. L. Hall, T. Hudson, P. V. Meurs.
  Asymptotic analysis of boundary layers in a repulsive particle system, September 2016, working paper or preprint.
  https://hal.archives-ouvertes.fr/hal-01398449
• 43T. Hudson.
  Upscaling a model for the thermally-driven motion of screw dislocations, July 2016, Major revision, including overhaul of notation, significant additions to Large Deviations results in Section 6, and resolution of conjecture in original version. 45 pages, 2 figures, 1 table.
  https://hal.archives-ouvertes.fr/hal-01236494
• 44C. Le Bris, F. Legoll, S. Lemaire.
  On the best constant matrix approximating an oscillatory matrix-valued coefficient in divergence-form operators, December 2016, working paper or preprint.
  https://hal.archives-ouvertes.fr/hal-01420187
• 45C. Le Bris, F. Legoll, F. Madiot.
  Stable approximation of the advection-diffusion equation using the invariant measure, September 2016, working paper or preprint.
  https://hal.archives-ouvertes.fr/hal-01367417
• 46A. Le Coënt, L. Fribourg, N. Markey, F. De Vuyst, L. Chamoin.
  Distributed Synthesis of State-Dependent Switching Control, March 2016, working paper or preprint.
  https://hal.archives-ouvertes.fr/hal-01295738
• 47D. Le Peutrec.
  On Witten Laplacians and Brascamp-Lieb's inequality on manifolds with boundary, July 2016, working paper or preprint.
  https://hal.archives-ouvertes.fr/hal-01349786
• 48F. Legoll, T. Lelievre, S. Olla.
  Pathwise estimates for an effective dynamics, May 2016, working paper or preprint.
  https://hal.archives-ouvertes.fr/hal-01314221
• 49A. Levitt, C. Ortner.
  Convergence and Cycling in Walker-type Saddle Search Algorithms, July 2016, working paper or preprint.
  https://hal.archives-ouvertes.fr/hal-01350514
• 50G. Stoltz.
  Stable schemes for dissipative particle dynamics with conserved energy, December 2016, working paper or preprint.
  https://hal.archives-ouvertes.fr/hal-01416108
• 51G. Stoltz, Z. Trstanova.
  Stable and accurate schemes for Langevin dynamics with general kinetic energies, September 2016, working paper or preprint.
  https://hal.archives-ouvertes.fr/hal-01364821
• 52P. Terrier, M. Athènes, T. Jourdan, G. Adjanor, G. Stoltz.
  Cluster dynamics modelling of materials: a new hybrid deterministic/stochastic coupling approach, October 2016, working paper or preprint.
  https://hal.archives-ouvertes.fr/hal-01378916