Center for Applied Scientific Computing Biography

LLNL : Computation : CAR : CASC

Jean-luc Fattebert

Email: fattebert1@llnl.gov
Phone: 925-424-5296

Mailing address:
Jean-luc Fattebert
Lawrence Livermore National Laboratory
Box 808, L-561
Livermore, CA 94551-0808

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

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., in Press. doi:10.1016/j.jcp.2006.10.013

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.

Updated: 2010-07-01 08:59:27

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