1. BESAC August 5 2004 1 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

2. BESAC August 5 2004 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. BESAC August 5 2004 3 New Major Experimental Facilities Theoretical Support and Guidance - Strategy for Success Asking 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. BESAC August 5 2004 4 Integration of the Theory Program with the BES Facilities Enhance Scientific Productivity 1.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. BESAC August 5 2004 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. 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. Theory vs. Experiment: silicon nanoclusters Excited State Electronic Structure CRT Computational Materials Science Network

7. BESAC August 5 2004 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. BESAC August 5 2004 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. New Approach: Facilities analogy Spallation Neutron Source (SNS) Center for Nanophase Materials Science (CNMS) NERSC 3,328-processor 5 teraflop/s Fe Ultra-high vacuum station Sample Neutron Reflectometer Facility User Community Instrumentation Materials Science Virtual User Center  Open Source Repository  Object Oriented Tool Kit  Workshops  Education Materials : Math : Computer Scientists