U.S. Department of Energy’s Office of Science News from the Office of Science Presentation to the Basic Energy Sciences Advisory Committee August 6, 2004 Dr. James Decker Principal Deputy Director Office of Science

Office of Science FY 05 Budget Status

HEWD Changes to SC Programs  $234.34M for Advanced Scientific Computing Research, an increase of $30M over the request, of which not more than $25M will be for computer hardware.  $571.59M for Biological and Environmental Research, an increase of $75M over the request. HEWD restores funding to approximately FY 2004 levels (which included a number of congressionally directed projects), but does not allow $5M in funding to initiate PED activities for a protein production and tags facility.  $276.11M for Fusion Energy Sciences, an increase of $12M over the request, which may be used for increased facility run time, further work on inertial fusion technology and high energy density physics, and provides additional funding for NCSX.  $753.38M for High Energy Physics, an increase of $16M over the request, which is to address increased electricity costs at SLAC and for increased user time and improved user support at SLAC and Fermilab.  $ for Nuclear Physics, an increase of $14M over the request. $7M is for conceptual design work for RIA and $7M for increased user time at NP facilities. The HEWD Committee Report provides:

HEWD Additions to Basic Energy Science  FY 2005 Budget request contains $ billion for BES.  House Energy and Water Development (HEWD) Appropriations Committee Report contains $ billion for BES, a $13 million over the President's request.  The HEWD increase is all on the research side, including additional research in nanoscale science, increased user facility run time and additional EPSCoR funding.  HEWD agrees with the President’s request for BES construction, keeping SNS, nanotechnology centers and other major construction efforts funded according to schedule.

Leadership Class Computer Award  On February 23, 2004, the Department of Energy’s Office of Science solicited proposals from the 10 Office of Science national laboratories for Leadership Class Computing (LCC) Capability for Science.  Four proposals received from Oak Ridge National Lab, Brookhaven National Laboratory, Lawrence Berkeley National Laboratory and Stanford Linear Accelerator Center.  The applications were peer-reviewed, with the six external reviewers selected for their scientific expertise and absence of conflict-of-interest.  The proposal from Oak Ridge, Argonne National Lab, Pacific Northwest National Lab as well as other lab and university partners was chosen. The Oak Ridge partnership will work with vendors Cray, IBM and SGI to develop a minimum of 50 TF of sustained computational speed for scientific discovery.  This facility will be used by DOE for mission-related research, but will also be open to researchers from around the nation and the world for competitive, peer-reviewed research.

“Laboratories for the Future of Science”  SC is developing a document highlighting the unique role and importance of the DOE Office of Science (SC) Laboratories to the future of science.  It will sketch the future of each laboratory and outline some of the major challenges that the laboratory complex faces.  The document will reflect DOE's vision for the future of the SC laboratories.  Due this Fall.

Revisiting the SC Laboratory Appraisal Process In January 2004, the Office of Science (SC) decided to take a new look at our laboratory appraisal process. We defined a five-step approach: 1.Clarify why we conduct annual appraisals and what we are appraising. 2.Understand, in detail, how we currently conduct our appraisals and the strengths and weaknesses of our system. 3.Assess internal and external (e.g., BRC) criticisms of the process and define what we want to change or fix. 4.Generate and propose alternative approaches. 5.Revise the SC laboratory appraisal process. We are here

Backup

SciDAC BES Applications:  A Computational Facility for Reacting Flow Science  Habib Najm (SNL)  Terascale High-Fidelity Simulations of Turbulent Combustion with Detailed Chemistry  Arnaud Trouve (University of Maryland); Hong Geun Im (University of Michigan); Christopher J. Rutland (University of Wisconsin-Madison); Raghurama Reddy (Carnegie Mellon University)  Advanced Methods for Electronic Structure  Robert Harrison (PNNL); Martin Head-Gordon (LBNL)  Advancing Multi-Referance Methods in Electronic Structure Theory  Mark S. Gordon (Ames Laboratory)  New Coupled-Cluster Methods for Molecular Potential Energy Surfaces  Piotr Piecuch (Michigan State )  Accurate Properties for Open-Shell States of Large Molecules  Peter Taylor (University of California San Diego )  Explicitly Correlated Coupled Cluster and Bruecker Methods for Computations of Properties of Chemical Accuracy for Open Shell Systems  Fritz Schaefer (University of Georgia)  Linear Scaling Electronic Structure Methods with Periodic Boundary Conditions  Gustavo E. Scuseria (Rice University)  Advanced Software for the Calculation of Thermochemistry, Kinetics and Dynamics  Albert F. Wagner (Argonne National Laboratory)  Theoretical Chemical Dynamics Studies for Elementary Combustion Reactions  Donald L. Thompson (Oklahoma State University)  Reliable Electronic Structure Calculations for Heavy Element Chemistry: Molecules Containing Actinides, Lanthanides, and Transition Metals  Walter Ermler (University of Memphis)