BESAC Subcommittee on Theory and Computation

Co-ChairsBruce 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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Charge to the Subcommittee January 2004 The subcommittee is to identify current and emerging challenges and opportunities for theoretical research within the scientific mission of Basic Energy Sciences, with particular attention paid to how computing will be employed to enable that research. A primary purpose of the subcommittee is to identify those investments that are necessary to ensure that theoretical research will have maximum impact in the areas of importance to Basic Energy Sciences, and to guarantee that BES researchers will be able to exploit the entire spectrum of computational tools, including the leadership class facilities contemplated by the Office of Science.

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The Process February 22, 2004: First meeting of the subcommittee, prior to the

February meeting of BESAC. April 17-18, 2004: Subcommittee meeting in Chicago to take testimony

and discuss preliminary ideas and findings. March 2004: Website established for written testimony. June 4, 2004: “Letter” report of the committee, delivered to John

Hemminger and Pat Dehmer, for discussion at the August 5-6 meeting of BESAC.

July 30, 2004: First draft “extended outline” delivered to entire Subcommittee on Theory and Computing in the Basic Energy Sciences

August 5-6, 2004: BESAC discussion of the preliminary report. October 9, 2004: Subcommittee meeting in Denver to discuss

Findings and Recommendations. October & November, 2004: assembly, editing and circulation of drafts December 6-7, 2004: Presentation of proposed final draft to BESAC January, 2005: Final bound report to be delivered to the Office of

Science and BES

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Subcommittee MembersRoberto Car, Princeton U.Peter Cummings, Vanderbilt U. Jim Davenport, BNLThom Dunning, UT/ORNLBruce Garrett, PNNLChris Greene, U. of ColoradoBruce Harmon, Ames LabRajiv Kalia, USCKate Kirby, Harvard-Smithsonian Center for AstrophysicsWalter Kohn, UC-Santa Barbara

Carl Lineberger, U. of Colorado Bill McCurdy, UC- Davis/LBNLMike Norman, ANLLarry Rahn, Sandia/LivermoreTony Rollett, Carnegie MellonDouglas Tobias, UC-IrvineStan Williams, Hewlett-PackardMargaret Wright, Courant Institute, NY

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Outline of the ReportI. A Confluence of Scientific Opportunities: Why Invest

Now in Theory and Computation in the Basic Energy Sciences?

II. The Unity of Theory and Computation in the Basic Energy Sciences

III. BES Community Input and AssessmentIV. Emerging Themes in BES: Complexity and ControlV. Connecting Theory with Experiment in BES: Accelerating

Discoveries and Furthering UnderstandingVI. The Resources Essential for Success in the BES Theory

EnterpriseVII. Findings and Recommendations

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A Confluence of Scientific Opportunities Argues for a Renewed Investment in Theory and Computation

Striking recent scientific successes of theory and modeling,

The appearance of specific new scientific frontiers,

The construction of new experimental facilities and the development of new small-scale experimental capabilities, and

The continuing growth of computational capability, including the promise of new leadership-scale computational facilities.