Jean-Luc Fattebert

Phone: +19254245296

Jean-Luc Fattebert joined Lawrence Livermore National Laboratory in November 1999. He is currently working in the Center for Applied Scientific Computing, where his research interests include numerical methods for electronic structure calculations, multigrid methods, parallel computing, large-scale eigenvalue problems, finite difference schemes, domain decomposition methods, and mesh refinements. He is currently working on numerical algorithms for first-principles molecular dynamics with linear scaling and controlled accuracy.

He completed his degree in Physics from the Swiss Federal Institute of Technology in Lausanne, Switzerland in 1992. In 1997, Dr. Fattebert earned a Ph.D in Applied Mathematics, also from the Swiss Federal Institute of Technology in Lausanne. In that research, he developed a numerical method for electronic structure calculations based on Rayleigh Quotient Iterations.

Before joining LLNL, Dr. Fattebert was a posdoctoral researcher in the Physics Department at North Carolina State University.

Selected Publications

D. Osei-Kuffuor and J.-L. Fattebert, Accurate and Scalable O(N) Algorithm for First-Principles Molecular-Dynamics Computations on Large Parallel Computers, PHYSICAL REVIEW LETTERS , 112, (4), (2014), 046401.

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, (JAN 2014), 89-104.

Richards, DF et al., "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

Mirin, A.A.; Richards, D.F.; Glosli, J.N.; et al. "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.

Fattebert, J. -L.; Richards, D. F.; Glosli, J. N, "Dynamic load balancing algorithm for molecular dynamics based on Voronoi cells domain decompositions," COMPUTER PHYSICS COMMUNICATIONS, 183, (12), (2012), 2608-261.

Dorr, M. R.; Fattebert, J. -L.; Wickett, M. E. "A numerical algorithm for the solution of a phase-field model of polycrystalline materials", JOURNAL OF COMPUTATIONAL PHYSICS, 47, (3), (2010), 868-879.

Fattebert, J. -L., "Accelerated Block Preconditioned Gradient method for large scale wave functions calculations in Density Functional Theory," JOURNAL OF COMPUTATIONAL PHYSICS, 229, (2), (2010), 441-452.

Fattebert, J. -L.; Law, R. J.; Bennion, B.; et al., " Quantitative Assessment of Electrostatic Embedding in Density Functional Theory Calculations of Biomolecular Systems," JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5, (9), (2009), 2257-2264.

J.-L. Fattebert, R.D. Hornung and A.M. Wissink, "Finite element approach for density functional theory calculations on locally-refined meshes", J. Comput. Phys., 223, (2), (2007) 759-773.

J.-L. Fattebert and F. Gygi, "Linear scaling first-principles molecular dynamics with plane-waves accuracy", Phys. Rev. B, 73, (2006), 115124.

J.-L. Fattebert and F. Gygi, "Linear Scaling First-principles Molecular Dynamics with Controlled Accuracy," Comput. Phys. Comm. 162, no 1, p. 24-36 (2004)

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) (PDF).

J.-L. Fattebert and F. Gygi, "First-Principles Molecular Dynamics in a Continuum Solvent," Int. J. Quant. Comput. 93 (2003), pp. 139-147.

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.

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

M. Buongiorno Nardelli, J.-L. Fattebert and J. Bernholc, " O(N) Real-space Method for Ab Initio Quantum Transport Calculations: Applications to Carbon Nanotube-metal Contacts," Phys. Rev. B 64 (2001), 245423.

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.

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.

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

Descloux, J., J.-L. Fattebert, and F. Gygi, "Rayleigh Quotient Iteration, an Old Recipe for Solving Modern Large-Scale Eigenvalue Problems," Comput. Phys., 12 (1/1998), pp. 22-27.

Fattebert, J-L., "An Inverse Iteration Method using Multigrid for Quantum Chemistry," BIT, 36 (3/1996), pp. 509-522.

Fattebert, J-L., and E. Bonomi, "Isothermal Molecular Dynamics: A Practical Study," Int. J. of Mod. Phys. C, 4 (3/1993), pp. 539-551.