Jean-Luc Fattebert

Jean-Luc Fattebert

Research Scientist


Dr. Fattebert's work focuses on mathematical algorithms and models for scientific applications, particulary for High-Performance Computing. His specific reasearch areas include O(N) complexity algorithms for electronic structure computation and phase-field modeling of microstructures in alloys

Professional experience and education:

  • Research scientist, Computational Sciences & Engineering Division, Oak Ridge National Laboratory, 2017-now
  • Research scientist, Center for Applied Scientific Computing, Lawrence Livermore National Laboratory, 2001-2017
  • Postdoc, Center for Applied Scientific Computing, Lawrence Livermore National Laboratory, 1999-2001
  • Postdoc, North Carolina State University, Raleigh, NC , 1997-1999
  • Ph.D. Mathematics, Swiss Federal Institute of Technology, Lausanne, Switzerland, 1997
  • M.S. Physics Engineering, Swiss Federal Institute of Technology, Lausanne, Switzerland, 1992


Gordon Bell prize finalist in 2009, 2012, 2016 (lead author in 2016)

2015 Deputy Director for Science and Technology Excellence in Publication Awards (Lawrence Livermore National Laboratory), for best Math./CS paper



  1. J.P. Cranford, T.J. O’Hara. C.T. Villongco, O.M. Hafez, R.C. Blake, J. Loscalzo, J.-L. Fattebert, D.F. Richards, X. Zhang, J.N. Glosli, A.D. McCulloch, D.E. Krummen, F.C. Lightstone, S.E. Wong, “Efficient Computational Modeling of Human Ventricular Activation and Its Electrocardiographic Representation: A Sensitivity Study”, Cardiovascular Engineering and Technology (2018)
  2. Aurelien Perron, John D Roehling, Patrice EA Turchi, J.-L. Fattebert, Joseph T McKeown, “Matching time and spatial scales of rapid solidification: Dynamic TEM experiments coupled to CALPHAD-informed phase-field simulations”, Modelling and Simulation in Materials Science and Engineering 26 (1), 014002 (2017)
  3. M.M. Francois, A. Sun, W.E. King, N.J. Henson, D. Tourret, C.A. Bronkhorst, N.N. Carlson, C.K. Newman, T. Haut, J. Bakosi, J.W. Gibbs, V. Livescu, S.A. Vander Wiel, A.J. Clarke, M.W. Schraad, T. Blacker, H. Lim, T. Rodgers, S. Owen, F. Abdeljawad, J. Madison, A.T. Anderson, J-L. Fattebert, R.M. Ferencz, N.E. Hodge, S.A. Khairallah, O. Walton, “Modeling of additive manufacturing processes for metals: Challenges and opportunities”, Current Opinion in Solid State and Materials Science 21, p. 198-206 (2017),
  4. J.-L. Fattebert, D. Osei-Kuffuor, E.W. Draeger, T. Ogitsu, W.D. Krauss, "Modeling Dilute Solutions Using First-Principles Molecular Dynamics: Computing more than a Million Atoms with over a Million Cores", SC16: International Conference for High Performance Computing, Networking, Storage and Analysis, Salt Lake City, Utah, November 2016, p. 12-22 (Gordon Bell prize finalist)
  5. Fattebert J.-L., Lau E.Y., Bennion B.J., Huang P., Lightstone F.C., “Large-Scale First-Principles Molecular Dynamics Simulations with Electrostatic Embedding: Application to Acetylcholinesterase Catalysis”, J Chem Theory Comput. 11(12), 5688-95 (2015).
  6. V. Gurev, P. Pathmanathan, J.-L. Fattebert, H.-F. Wen, J. Magerlein, R.A. Gray, D. F. Richards, J. J. Rice, “A high-resolution computational model of the deforming human heart”,  Biomechanics and Modeling in Mechanobiology 14(4):829-49 (2015)
  7. Bennion B.J., Essiz S.G., Lau E.Y., Fattebert, J.-L., Emigh. A., Lightstone F.C. “A Wrench in the Works of Human Acetylcholinesterase: Soman Induced Conformational Changes Revealed by Molecular Dynamics Simulations”. PLoS One 10(4):e0121092 (2015).
  8. D. Osei-Kuffuor, J.-L. Fattebert, “A Scalable O(N) Algorithm for Large-Scale Parallel First-Principles Molecular Dynamics Simulations”, SIAM J. Scientific Computing 36(4) (2014)
  9. Osei-Kuffuor, D. and J.-L. Fattebert, “Accurate and Scalable O(N) Algorithm for First-Principles Molecular-Dynamics Computations on Large Parallel Computers”, Phys. Rev. Lett. 112, 046401 (2014)
  10. Fattebert, J.-L.; Wickett, M. E.; Turchi, P. E. A, “Phase-field modeling of coring during solidification of Au-Ni alloy using quaternions and CALPHAD input”, ACTA MATERIALIA, 62, (2014), 89-104.
  11. Richards D.F., Glosli J.N., Draeger E.W., Mirin A.A., Chan B., Fattebert J.-L., Krauss W.D., Oppelstrup T., Butler C.J., Gunnels J.A., Gurev V., Kim C., Magerlein J., Reumann M., Wen H.F., Rice J.J., "Towards real-time simulation of cardiac electrophysiology in a human heart at high resolution", COMPUTER METHODS IN BIOMECHANICS AND BIOMEDICAL ENGINEERING, 16, (7), (2013), 802-805
  12. B. Carnes, B. Chan, E. W. Draeger, J.-L. Fattebert, L. Fried, J. N. Glosli, William D. Krauss, S. H. Langer, R. McCallen, A. A. Mirin, F. Najjar, A. L. Nichols, T. Oppelstrup, J. A. Rathkopf, D. F. Richards, F. H. Streitz, P. Vranas, J. J. Rice, J. A. Gunnels, V. Gurev, C. Kim, J. Magerlein, M. Reumann, H.-F. Wen, “Science at LLNL with IBM Blue Gene/Q”. IBM Journal of Research and Development 57(1/2): 11 (2013)
  13. A. A. Mirin, D. F. Richards, J. N. Glosli, E. W. Draeger, B. Chan, J.-L. Fattebert, W. D. Krauss, T. Oppelstrup, J. J. Rice, J. A. Gunnels, V. Gurev, C. Kim, J. Magerlein, M. Reumann, H.-F. Wen, "Toward real-time modeling of human heart ventricles at cellular resolution: Simulation of drug-induced arrhythmias", SC - International Conference for High Performance Computing, Networking, Storage and Analysis, Salt Lake City, UT, USA, 10-16 Nov. 2012, IEEE, 2012.
  14. Bennion B.J., Lau E.Y., Fattebert J.-L., Huang P., Schwegler E., Corning W., and Lightstone, F.C.”Modeling the Binding of CWAs to AChE and BuChE”. Military Medical Science Letters. 2013;82(3):102-14.
  15. J.-L. Fattebert, D.F. Richards, J.N. Glosli, “Dynamic load balancing algorithm for molecular dynamics based on Voronoi cells domain decompositions”, Comp. Phys. Comm. 183 (12), (2012), p. 2608–2615
  16. M. R. Dorr, J.-L. Fattebert, M. E. Wickett, J. F. Belak, P. E. A. Turchi,  “A Numerical Algorithm for the Solution of a Phase-Field Model of Polycrystalline materials”, J. Comp. Phys. 229 (3), p. 626-641 (2010)
  17. Fattebert, J.-L., “Accelerated Block Preconditioned Gradient method for large scale wave functions calculations in Density Functional Theory”, J. Comp. Phys. 229 (2) p. 441-452 (2010)     
  18. D. F. Richards, J. N. Glosli, B. Chan, M. R. Dorr, E. W. Draeger, J.-L. Fattebert, W. D. Krauss, T. Spelce, F. H. Streitz, M. P. Surh, J. A. Gunnels “Beyond homogeneous decomposition: scaling long-range forces on Massively Parallel Systems”, Proceedings of the Conference on High Performance Computing Networking, Storage and Analysis 2009, Portland, Oregon    November 14 - 20, 2009
  19. Fattebert, J.-L., R. J. Law, B. Bennion, E.Y. Lau, E. Schwegler, F. C. Lightstone, “Quantitative assessment of electrostatic embedding in Density Functional Theory calculations of biomolecular systems”, Journal of Chemical Theory and Computation 5 (9), p. 2257-2264 (2009)
  20. Fattebert, J.-L., “Adaptive localization regions for O(N) density functional theory calculations”, J. of Phys.: Condensed Matter 20, 29, (2008), 294210
  21. Fattebert, J.-L., R.D. Hornung and A.M. Wissink, “Finite element approach for density functional theory calculations on locally-refined meshes”, J. Comp. Phys. 223, (2007), p. 759
  22. Scherlis DA, Fattebert JL, Marzari N, “Stacking of oligo- and polythiophene cations in solution: Surface tension and dielectric saturation “, J. Chem. Phys. 124 (19), 194902 (2006)
  23. Fattebert, J.-L., and F. Gygi, “Linear scaling first-principles molecular dynamics with plane-waves accuracy”, Phys. Rev. B, 73, (2006), 115124
  24. D.A. Scherlis, J.-L. Fattebert, F. Gygi, M. Cococcioni, and N. Marzari, “A unified electrostatic and cavitation model for first-principles molecular dynamics in solution”, J. Chem. Phys. 124 (2006), 074103.
  25. Prendergast, D., J.C. Grossman, A.J. Williamson, J.-L. Fattebert, and G. Galli, “Optical properties of silicon clusters in the presence of water: a first-priciples theoretical analysis”, J. Am. Chem. Soc., 126 (42), (2004), pp. 13827–13837.
  26. Fattebert, J.-L., and F. Gygi, “Linear scaling first-principles molecular dynamics with controlled accuracy,” Comput. Phys. Comm., 162, (2004), pp. 24–36.
  27. F. Gygi, J.-L. Fattebert and E. Schwegler, "Computation of Maximally Localized Wannier Functions using a simultaneous diagonalization algorithm," Comput. Phys. Comm. 155, no 1, (2003), pp. 1-6.

  28. Fattebert, J.-L., and F. Gygi, "First Principles Molecular Dynamics Simulations in a Continuum Solvent," Int. J. Quantum Chem., 93, (2), (2003), pp. 139-147.

  29. J.-L. Fattebert, M. Buongiorno Nardelli, "Finite Difference Methods for Ab Initio Electronic Structure and Quantum Transport Calculations of Nanostructures," in Handbook of Numerical Analysis, Volume X: Special Volume: Computational Chemistry, Guest Editor: C. Le Bris, (2003)

  30. Fattebert, J.-L., and F. Gygi, “Density Functional Theory for Efficient Ab Initio Molecular Dynamics Simulations in Solution,” J. Comput. Chem., 23 (2002), pp. 662–666.

  31. Nardelli, M. B., J.-L. Fattebert, and J. Bernholc, “An O (N) Real-Space Method for Ab Initio Quantum Transport Calculations:  Application to Carbon Nanotube-Metal Contacts,” Phys. Rev. B 64, 245423 (2001)..

  32. Fattebert J.-L. and J. Bernholc, "Towards Grid-based O(N) Density-functional Theory Methods: Optimized Nonorthogonal Orbitals and Multigrid Acceleration", Phys. Rev. B 62, 3 (2000), pp. 1713–1722.

  33. Bernholc, J; Briggs, EL; Bungaro, C; Nardelli, MB; Fattebert, JL; Rapcewicz, K; Roland, C; Schmidt, WG; Zhao, Q., Large-Scale applications of real-space multigrid methods to surfaces, nanotubes, and quantum transport, Phys. Status Solidi B 217, 685-701 (2000).

  34. M. Buongiorno Nardelli, J.-L. Fattebert, D. Orlikowski, C. Roland, Q. Zhao and J. Bernholc, "Mechanical properties, defects and electronic behavior of carbon nanotubes," Carbon 38, 1703 (2000).

  35. J. Bernholc, M. Buongiorno Nardelli, J.-L. Fattebert, D. Orlikowski, R. Roland and Q. Zhao, Mechanical properties and electronic transport in carbon nanotubes, Ed. D. Tomanek and R.J. Enbody, Kluwer Acad. Pub. (1999).

  36. Schmidt, WG; Fattebert, JL; Bernholc, J; Bechstedt, F., “Self-energy effects in the optical anisotropy of GaP(001)”, Surf. Rev. and Lett. 6, 1159-1165 (1999).

  37. Fattebert, J.-L., "Finite Difference Schemes and Block Rayleigh Quotient Iteration for Electronic Structure Calculations on Composite Grids," J. Comput. Phys. 149 (1999), pp. 75–94.

  38. Fattebert, J.-L., "A Block Rayleigh Quotient Iteration with Local Quadratic Convergence," Electronic Transactions in Numerical Analysis, 7 (1998).

  39. Descloux, J., J.-L. Fattebert, and F. Gygi, "Rayleigh Quotient Iteration, an Old Recipe for Solving Modern Large-Scale Eigenvalue Problems," Comput. Phys., 12, no 1 (1998), pp. 22–27.

  40. Fattebert, J.-L., "An inverse iteration method using multigrid for quantum chemistry “, BIT 36 (3) p. 509 (1996)

  41. Fattebert, J.-L. and E. Bonomi, "Isothermal Molecular-Dynamics – a practical study”, Int. J. Mod. Phys. C 4 (3), p. 539 (1993)

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