Focus Group Computational Materials

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					Focus Group:
Computational Materials

         CSE Retreat
     University of California
       January 22, 2007
         Who we are, What we Teach
           & What we do
   Faculty: Mark Asta, Roland Faller, Chin Fong, Giulia Galli, Niels
    Gronbech-Jensen, Francois Gygi, Barry Klein, Warren Pickett, Jim
    Rustad, Sergej Savrasov, Richard Scalettar, …
   Departments: Chemistry, Geology, Physics, Applied Science,
    Chemical Engineering and Materials Science (CHMS), …
   CSE-Related Educational Efforts, Courses Taught:
        Numerical Analysis, Computational Physics, Molecular
         Simulation, Computational Chemistry, Computational Materials
         Modeling
   CSE-Related Research Involves Development of
    Quantum-Mechanical and Classical Simulation
    Methodologies and High-Performance Computing
        2007 Gordon Bell Prize for High Performance Computing (Gygi)
     January 22, 2007             CSE Retreat                           2
          What we do: Applications
Methods and codes developed by CMS group have broad applicability,
facilitating applications to variety of complex materials systems including:
    •composite inorganic/organic nanomaterials for sensing applications,
    •materials in external fields for the simulation of realistic devices,
    • fluids and solids under extreme conditions
    •the properties of water in materials
    science and biological environments,
    •materials relevant to energy storage
    and transformation.
    •materials relevant to environmental processes
    •structural materials for advanced applications in transportation and
    energy generation
        January 22, 2007             CSE Retreat                               3
        Current federal funding
   Current Annual Federal Funding at UCD > 3.2 Million
   National Science Foundation
       NIRT (2 Active, 1 Submitted)
       Information Technology Research (2 Active)
       NSF-EU Cooperative Program in CMS (1 Active)
   Department of Energy
       Basic-Energy Sciences (4 Active)
       SCIDAC (2 Active)
       NNSA-SSAAP Stockpile Stewardship Program (1 Active)
       Computational Mat. Sci. Network (2 Active)
       NERSC and INCITE Supercomputer Support Awards (3 Active)
   Department of Defense
       DARPA: “Predicting Real Optimized Materials” (1 Active)
       AFOSR-MEANS (1 Active)
       Challenge Supercomputer Support Award (1 Active)
    January 22, 2007                   CSE Retreat                 4
        Future Opportunities
   Future Opportunities for Interdisciplinary Funding
       NNSA-PSAAP
            “Center for Predictive Simulations of Materials under Extreme Conditions”
             Budget: ~ 4.0M/yr for 5 yrs., full proposal invited
       Instrumentation
            DOE-BES MSI: “Optimized materials and nanostructures from predictive
             computer simulations” Submitted ~ 0.65 M for 170-node cluster.
            Demmel-Led Grant
       NSF Cyberinfrastructure Initiative
       NIH Nanoscience Initiatives
       DOE Energy Initiatives (5 submitted to recent Solar & Hydrogen Calls)
            Require Strong Experiment/Theory Collaborations
   Education Initiatives
       IGERTs
       “Rising Above the Gathering Storm” Initiatives at Natl. Labs

    January 22, 2007                       CSE Retreat                                   5
      Intellectual Overlap
     With other focus groups
          Comp. Biophysics/Chemistry (Molecular Sciences)
          Comp. Applied Math
          Comp. Environmental/Geological Modeling
          Comp. Transport Phenomena
     With other campus groups and programs
          MRUs: ICAM
          ORUs: NEAT and IDAV
          Grad Groups: Applied Math and Biophysics
          Materials Design Institute, Institute for Transportation
           Studies
     With National Lab programs

    January 22, 2007                CSE Retreat                       6
        What we need…
   CSE Research Center
       Increased External Visibility
           Expanded Web Site with Appropriate Links

           Budget for Workshops and Visiting Scholars

       RA Support to Seed Interdisciplinary Projects
       Grant Development Support
   CSE Education
       Current List of Relevant Campus Courses
       Strong Support for Designated Emphasis
       Interest in CSE Grad Group focused on Applied Math & Comp. Sci.
   To Be Competitive in Future Grants and Research we Need
    SUSTAINED Support for Development & Maintenance of
    Computing Infrastructure
    January 22, 2007             CSE Retreat                       7
        Visibility of individual researchers
   Recent Honors & Awards
       2006 Alexander von Humboldt Fellow (Pickett)
       2007 Gordon Bell Prize for High Performance Computing (Gygi)
   Editorial Boards Related to CSE
       SIAM “Multi-scale Modeling and Simulation” (Galli)
       SCIDAC Journal (Galli)
       Computer Calculation of Alloy Phase Diagrams (Asta)
   Steering & Advisory Committees
       Chair of APS Division of Computational Physics (Galli)
       Steering Committee for Imperial College (Galli)
       Advisory Board for Materials Computation Center, UIUC (Pickett)
       Advisory Board for MPI Stuttgart & Duesseldorf (Pickett & Asta)
     January 22, 2007              CSE Retreat                            8