Materials and Modeling Simulation (MMS)

The MMS efforts in the CCIM Center focus on developing high performance computing methods for direct numerical simulation of material behavior. Our simulation methods development and modeling efforts are aimed at solving challenging materials problems associated with advancing national security technologies. We develop or extend cutting-edge, large-scale, high performance computational methods that range from atomistic methods (electronic structure, molecular dynamics, and Monte Carlo) to statistical physics approaches (molecular theory, cellular automata, and stochastic particle), as well as specialized modeling approaches. Target problems with mission relevance are chosen based upon their value for driving advances in simulation methods or modeling techniques. Production capable codes are distributed to computational physicists and materials scientists within Sandia and externally for their use in systematic materials investigations.
[Also see Computational Biology, Multiscale Methods, and Quantum Chemistry of Materials.]

Areas of Research:

• Codes
  • CENTIPEDE – Advanced Homology Modeler
    (Contact:Alexander Slepoy)
  • Chem Cell 3D – Stochastic Particle Method
    (Contact: Steven J. Plimpton)
  • EAMPM – Scalable Parallel Embedded Atom Method Monte Carlo
    (Contact: Alexander Slepoy)
  • GRASP – Reactive Force Field MD
    (Contact: Aidan P. Thompson)
  • Ladera -- Dual Control Volume, Grand Canonical MD
    (Contact: Aidan P. Thompson)
  • LAMMPS – MD
    (Contact: Steven J. Plimpton)
  • MCCCS Towhee – configuration Bias MC
    (Contact: Marcus G. Martin)
  • Parallel Tempering MD
    (Contact: Mark P. Sears)
  • PyQuante – Python Program Suite for Building Customized HF & DFT Quantum
    Chemistry Codes
    (Contact: Richard P. Muller)
  • Quantum Monte Carlo – CHAMP: Cornell-Holland Ab-initio Materials Package http://www.lorentz.leidenuniv.nl/~filippi/champ.html.
    Development partially supported by CCIM.
    (Contacts: Cyrus Umrigar, Dept. of Physics, Cornell Univ.; Kevin Leung, Nanostructure and Semiconductor Physics Dept., 1112)
  • QUEST – Local Basis Function Quantum DFT
    (Contact: Peter A. Schultz)
  • Recursive Projection Method MD (simulation of unstable states)
    (Contact: Aidan P. Thompson)
  • REO – Radiation Effects in Oxides
    (Contact: Harold P. Hjalmarson)
  • Substructured Multi-body Dynamics MD
    (Contact: Paul S. Crozier)
  • Tramonto/FasTram – Solvation Molecular Theory
    (Contact: Laura J. D. Frink)
  • Visualization and Analysis - Pizza.py toolkit
    (Contact: Steve Plimpton)
• Projects
  • Advanced DFT Functionals
    (Contact: Ann E. Mattsson)
  • Catalyst Design for Fuel Cells
    (Contact: Richard P. Muller)
  • Characterization of Unstable Atomistic States (RPM-MD)
    (Contact: Andrew G. Salinger)
  • Electrical Breakdown of Dielectrics
    (Contact: Harold P. Hjalmarson)
  • Electro-Osmotic Flow
    (Contact: Aidan P. Thompson)
  • Equations of State
    (Contact: Ann E. Mattsson)
  • Hydration Modeling
    (Contact: Susan L. Rempe)
  • Improved Eigensolvers for DFT
    (Contact: Mark P. Sears)
  • Neutron Effects in Electronics
    (Contact: Harold P. Hjalmarson)
  • Optimized Force Field Fitting
    (Contact: Marcus G. Martin)
  • Photoconductive Semiconductor Switch, Theory
    (Contact: Harold P. Hjalmarson)
  • Radiation Effects in Semiconductors
    (Contact: Harold P. Hjalmarson)
  • Solvation Modeling
    (Contact: Laura J. D. Frink)
  • Transition State Identification
    (Contact: Aidan P. Thompson)
  • Transition State Theory
    (Contact: Aidan P. Thompson)

Program Contact: John B. Aidun

 
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Modified on: May 6, 2008