Chemical Physics

1
Office of Basic Energy Sciences Office of
Science, U.S. Department of Energy
Chemical Sciences, Geosciences and Biosciences
Response to BESAC Subcommittee Report
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Report Provides a Very Compelling Case

• Increased support for theory and computation
  would enhance and complement the substantial BES
  investments in experimental science and
  facilities.
• Investment is necessary to capitalize on recent
  investments in Tabletop science and Laboratory
  Facilities ALS, APS, SNS, Nanotechnology
  Centers..
• Exciting new frontiers are emerging in
  nanoscience, ultrafast science, quantum control
  and information, biomimetics Theory and
  computation are essential to provide fundamental
  understanding.
• Increased computational capability offered by
  ultrascale computing will enable many new
  advances.

3
Identified Areas of Opportunity

• Nanoscience
• Correlated Electrons in Solids
• Electronically Excited States
• Defects in Solids
• Control of Energy, Matter and Information at the
  Quantum Level
• Ultrafast Physics and Chemistry
• Magnetic Spin Systems and Single-Electron Devices
• Biomimetic Materials and Energy Processes
• Control of Chemical Transformations

4
High-End Computing Resources are a Limiting
Factor

• SUBCOMMITTEE RECOMMENDATION BES should become
  strongly engaged with the DOE Office of Advanced
  Scientific Computing Research to ensure that
  large amounts of time on terascale capacity
  facilities are available to the BES scientific
  community. Also, BES should consider supporting
  some of this capacity with local institutional
  computing, while ensuring that demand at the
  higher end of computing power is supplied by
  larger facilities.
• At the present time availability of DOE Computing
  resources is seriously impeding the progress of
  research. The current demand exceeds supply of
  available resources by factors of 3-5.
• There is a continuing dialog between BES Program
  Managers and ASCR on issue of computing
  resources.
• BES is already supporting clusters in conjunction
  with laboratory and academic research programs.

5
Software as Shared Research Infrastructure

• SUBCOMMITTEE RECOMMENDATION BES should support
  the development and maintenance of scientific
  codes in the disciplines in its portfolio, just
  as it now funds the development of shared
  beamlines at its experimental facilities, thereby
  creating new scientific capabilities for the
  nation. Such investments will also be critical in
  allowing BES researchers to take full advantage
  of the capabilities of DOEs leadership-class
  computing facilities.
• Will BES researchers be ready for
  leadership-class computing facilities?
• SciDAC 01-08 was a good start. TMS in
  Nanoscience 03-17 was also an important BES
  investment.
• Community needs to identify the strategic needs.
• What is the correct support model? Similar to
  beamlines and endstations? Finite duration
  development projects with milestones and
  deliverables? Computational Material Science
  Network. Model similar to UK Collaborative
  Computational Projects (CCPs)?

6
Balance and Impact of Support Within Realistic
Funding Constraints

• Balance between single-PI funding and large scale
  collaborative research projects.
• Balance between investments in university
  research versus laboratory research.
• Balance between support of basic research and
  investments in research infrastructure (software
  development).

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Bill Lester, LBNL , 2004 INCITE Award
8
Jacqueline Chen, 2005 INCITE Award

• S3D Simulation Accomplishments
• Autoignition
• Temperature effect on inhomogeneities at constant
  pressure
• Temperature effect on inhomogeneities under HCCI
  conditions (fixed volume)
• Strain effect on transient ignition of H2/air in
  counterflow
• Strain effect on transient ignition of
  n-heptane/air at high pressure in counterflow
• Turbulent jet flames
• Differential diffusion quantification
• A priori testing of reacting/mixing models for
  LES of combustion
• Turbulent premixed flames
• H2-enriched lean premixed turbulent methane/air
  flames stability, CO
• Turbulent curvature stretch effects in the
  thin-reactions zone regime
• DNS numerical algorithms
• Improved NSCBC boundary condition treatment for
  compressible reacting flows
• High-order implicit-explicit additive Runge-Kutta
  method

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Chemical Sciences, Geosciences and Biosciences
Division is Committed to Increasing Support for
Theory and Computing.

• In FY 2005 CSGB set aside a 1M division reserve
  to fund new starts in Theory and Computation. 7
  new Theory and Computing starts between the
  Chemical Physics and AMOS Programs.
• CSGB will set aside a division reserve again in
  FY 2006 for the same purpose.
• CSGB will be guided in its future support of
  Theory and Computing by the recommendations in
  this subcommittee report.