Office of Basic Energy Sciences Office of Science
Office of Basic Energy Sciences Office of Science, U. S. Department of Energy Chemical Sciences, Geosciences and Biosciences Response to BESAC Subcommittee Report Opportunities for Discovery: Theory and Computation in Basic Energy Sciences
Report Provides a Very Compelling Case u Increased support for theory and computation would enhance and complement the substantial BES investments in experimental science and facilities. u Investment is necessary to capitalize on recent investments in “Tabletop” science and Laboratory Facilities – ALS, APS, SNS, Nanotechnology Centers. . u Exciting new frontiers are emerging in nanoscience, ultrafast science, quantum control and information, biomimetics… Theory and computation are essential to provide fundamental understanding. u Increased computational capability offered by ultrascale computing will enable many new advances. Opportunities for Discovery: Theory and Computation in Basic Energy Sciences
Identified Areas of Opportunity u Nanoscience u Correlated Electrons in Solids u Electronically Excited States u Defects in Solids u Control of Energy, Matter and Information at the Quantum Level u Ultrafast Physics and Chemistry u Magnetic Spin Systems and Single-Electron Devices u Biomimetic Materials and Energy Processes u Control of Chemical Transformations Opportunities for Discovery: Theory and Computation in Basic Energy Sciences
High-End Computing Resources are a Limiting Factor u 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. u 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. u There is a continuing dialog between BES Program Managers and ASCR on issue of computing resources. u BES is already supporting clusters in conjunction with laboratory and academic research programs. Opportunities for Discovery: Theory and Computation in Basic Energy Sciences
Software as Shared Research Infrastructure u 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 DOE’s leadership-class computing facilities. u Will BES researchers be ready for leadership-class computing facilities? u Sci. DAC 01 -08 was a good start. TMS in Nanoscience 03 -17 was also an important BES investment. u Community needs to identify the strategic needs. u 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)? Opportunities for Discovery: Theory and Computation in Basic Energy Sciences
Balance and Impact of Support Within Realistic Funding Constraints u. Balance between single-PI funding and large scale collaborative research projects. u. Balance between investments in university research versus laboratory research. u. Balance between support of basic research and investments in research infrastructure (software development). Opportunities for Discovery: Theory and Computation in Basic Energy Sciences
Bill Lester, LBNL , 2004 INCITE Award Opportunities for Discovery: Theory and Computation in Basic Energy Sciences
Jacqueline Chen, 2005 INCITE Award S 3 D Simulation Accomplishments Autoignition u Temperature effect on inhomogeneities at constant pressure u Temperature effect on inhomogeneities under HCCI conditions (fixed volume) u Strain effect on transient ignition of H 2/air in counterflow u Strain effect on transient ignition of n-heptane/air at high pressure in counterflow Turbulent jet flames u Differential diffusion quantification u A priori testing of reacting/mixing models for LES of combustion Turbulent premixed flames u H 2 -enriched lean premixed turbulent methane/air flames –stability, CO u Turbulent curvature stretch effects in the thinreactions zone regime DNS numerical algorithms u Improved NSCBC boundary condition treatment for compressible reacting flows u High-order implicit-explicit additive Runge-Kutta method Opportunities for Discovery: Theory and Computation in Basic Energy Sciences
Chemical Sciences, Geosciences and Biosciences Division is Committed to Increasing Support for Theory and Computing. u In FY 2005 CSG&B set aside a $1 M division reserve to fund new starts in Theory and Computation. 7 new Theory and Computing starts between the Chemical Physics and AMOS Programs. u CSG&B will set aside a division reserve again in FY 2006 for the same purpose. u CSG&B will be guided in its future support of Theory and Computing by the recommendations in this subcommittee report. Opportunities for Discovery: Theory and Computation in Basic Energy Sciences
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