Real-space (Finite Difference) First-Principles Molecular Dynamics code

• Jean-Luc Fattebert ([email protected])
• Daniel Osei-Kuffuor ([email protected])
• Ian S. Dunn ([email protected])

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)

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)

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)

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)

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

Fattebert, J.-L., and F. Gygi, "Linear scaling first-principles molecular dynamics with controlled accuracy", Comput. Phys. Comm., 162, (2004), pp. 24-36.

Fattebert, J.-L., and J. Bernholc, "Towards grid-based O(N) density-functional theory methods: Optimized nonorthogonal orbitals and multigrid acceleration", Physical Review B 62 (3), (2000), p. 1713

Copyright (c) 2018, Lawrence Livermore National Security, LLC and UT-Battelle, LLC.

Produced at the Lawrence Livermore National Laboratory and the Oak Ridge National Laboratory.

All rights reserved.

For release details and restrictions, please read the LICENSE file. It is also linked here:

• LICENSE

LLNL-CODE-743438 OCEC-17-203