BESAC Subcommittee on Theory and Computation 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

BESAC Dec 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.

BESAC Dec 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

BESAC Dec Subcommittee Members Roberto Car, Princeton U. Peter Cummings, Vanderbilt U. Jim Davenport, BNL Thom Dunning, UT/ORNL Bruce Garrett, PNNL Chris Greene, U. of Colorado Bruce Harmon, Ames Lab Rajiv Kalia, USC Kate Kirby, Harvard- Smithsonian Center for Astrophysics Walter Kohn, UC-Santa Barbara Carl Lineberger, U. of Colorado Bill McCurdy, UC- Davis/LBNL Mike Norman, ANL Larry Rahn, Sandia/Livermore Tony Rollett, Carnegie Mellon Douglas Tobias, UC- Irvine Stan Williams, Hewlett- Packard Margaret Wright, Courant Institute, NY

BESAC Dec Outline of the Report I. 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 Assessment IV. Emerging Themes in BES: Complexity and Control V. Connecting Theory with Experiment in BES: Accelerating Discoveries and Furthering Understanding VI.The Resources Essential for Success in the BES Theory Enterprise VII.Findings and Recommendations

BESAC Dec 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.