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Part III IV. Connecting Theory with Experiment V. The Essential Resources for Success

Part III IV. Connecting Theory with Experiment V. The Essential Resources for Success. Co-Chairs Bruce Harmon – Ames Lab and Iowa State University Kate Kirby – ITAMP, Harvard Smithsonian Center for Astrophysics Bill McCurdy – University of California, Davis, and Berkeley Lab.

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Part III IV. Connecting Theory with Experiment V. The Essential Resources for Success

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  1. Part IIIIV. Connecting Theory with ExperimentV. The Essential Resources for Success Co-Chairs Bruce Harmon – Ames Lab and Iowa State University Kate Kirby – ITAMP, Harvard Smithsonian Center for Astrophysics Bill McCurdy – University of California, Davis, and Berkeley Lab

  2. Connection (?) of the Theory Program with the BES Facilities APS, ALS, NSLS, IPNS, LANSCE, HFIR, … All have little or no associated theory program • Users must find theoretical collaborators who are willing and already funded to work on their problems. Finding: Need stronger coupling of theory and computation with experiments at BES facilities. - Committee and Testimony

  3. New Major Experimental Facilities Theoretical Support and Guidance - Strategy for SuccessAsking the Right Questions and Understanding the Answers • 5 Nanoscience Facilities • Spallation Neutron Source • Linac Coherent Light Source Motivation to integrate theory partnership in the planning stages: to accelerate discoveries and understanding; to enhance efficacy of facilities.

  4. Integration of the Theory Program with the BES Facilities Enhance Scientific Productivity Mature area: interpretation of experiments (allowing meaningful pursuit of more complex systems). 2. Emerging area: suggest new areas of inquiry and propose new kinds of experiments.

  5. Integration of the Theory Program with the BES Facilities (cont.) Mode Coupling - Issues In house or distributed Directed or Blue Sky Collaborative Research Teams or Single PI

  6. Computational Materials Science Network • A new approach: • Advance frontiers in computational materials science by assembling diverse sets of researchers committed to working together in order to solve outstanding materials problems that require cooperation across organizational and disciplinary boundaries. Excited State Electronic Structure CRT Theory vs. Experiment: silicon nanoclusters

  7. Infrastructure, Resources and Support for BES Theory in the Modern Era What is necessary to enable the BES Theory Program to be successful in the era of leadership-scale computing? • A hierarchy of computational resources is necessary to express modern theory • Leadership Scale Capability • High Performance, Massively Parallel, Large Scale Capacity • Local computing resources - clusters It takes a healthy and large base to fuel the top end.

  8. A Distinguishing Role for DOE: Infrastructure for BES Theory • Support for long-term software projects – building the community codes as infrastructure for theory and experiment • European programs have set an example: • VASP/WIEN Project in Vienna, CCCP at Daresbury, R-matrix code project in the U.K. • Another example is NIH funding of Klaus Shulten’s work on NAMD at Illinois (synergy with computer sciences) • Should we have a Renewal and Expansion of the “SciDAC” style of large scale project support in BES? • Only Chemical Sciences participated in SciDAC and only for $2M / yr.

  9. Neutron Reflectometer Ultra-high vacuum station Sample Materials Science Virtual User Center User Community Materials : Math : Computer Scientists • Open Source Repository • Object Oriented Tool Kit • Workshops • Education New Approach: Facilities analogy User Community Spallation Neutron Source (SNS) Center for Nanophase Materials Science (CNMS) Facility Instrumentation • NERSC • 3,328-processor • 5 teraflop/s Fe

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