Office of Basic Energy Sciences Office of Science
Office of Basic Energy Sciences Office of Science, U. S. Department of Energy Theory Modeling and Simulation Chemical Sciences, Geosciences, and Biosciences Division Richard L. Hilderbrandt Program Manager Computational and Theoretical Chemistry Basic Energy Sciences Theory Modeling and Simulation Chemical Sciences, Geosciences, and Biosciences Division
Director's Office Staff Office of Basic Energy Sciences Robert Astheimer F. Don Freeburn Stanley Staten Fred Tathwell Margie Marrow Program Analyst (Vacant) Patricia Dehmer, Director Mary Jo Martin, Administrative Specialist Materials Sciences and Scientific User Facilities Division Engineering Division Patricia Dehmer, Director (Acting) Christie Ashton, Program Analyst Anna Lundy, Secretary Materials and Engineering Physics Robert Gottschall Terry Jones, Prog. Asst. X-ray & Neutron Scattering Facilities Fundamental Interactions William Oosterhuis Melanie Becker, Prog. Asst. Pedro Montano Vacant Eric Rohlfing Robin Felder, Prog. Asst. Spallation Neutron Source (Construction) Atomic, Molecular, and Optical Science Altaf (Tof) Carim James Horwitz Jeffrey Hoy Nanoscale Science Research Centers (Construction) Kristin Bennett Altaf (Tof) Carim Mechanical Behavior of Materials & Rad Effects Theoretical Condensed Matter Physics Yok Chen Dale Koelling Physical Behavior of Materials Chemistry & Biomolecular Materials Linac Coherent Light Source (Construction) Harriet Kung Dick Kelley Aravinda Kini Jeffrey Hoy Synthesis & Processing Science X-ray & Neutron Scattering Jane Zhu u. Darryl Sasaki Helen Kerch Timothy Fitzsimmons Karen Talamini, Program Analyst Sharon Snead, Secretary Linda Cerrone, Program Support Specialist Condensed Matter Phys and Materials Chemistry X-Ray & Neutron Scat. Structure & Composition Experimental Condensed of Materials Matter Physics Engineering Research Chemical Sciences, Geosciences and Biosciences Division Walter Stevens, Director Experimental Program to Stimulate Competitive Research (EPSCo. R) Matesh Varma February 2004 SNS, LCLS, and X-ray & Neutron Scattering Instrument MIEs Molecular Processes and Geosciences William Millman James Tavares Diane Marceau, Prog. Asst. Program Assistant (Vacant) u. David Ederer, ANL Catalysis and Chemical Transformation Raul Miranda u. John Gordon, LANL Chemical Physics Separations and Analysis Richard Hilderbrandt u. Frank Tully, SNL John Miller Photochemistry & Radiation Research Heavy Element Chemistry Vacant Eric Rohlfing Mary Gress Lester Morss Norman Edelstein, LBNL Computational and Theoretical Chemistry Chemical Energy and Chemical Engineering Richard Hilderbrandt Paul Maupin Kristin Bennett Geosciences Research l IPA u Detailee, 1/4 time, not at HQ Energy Biosciences Research Nicholas Woodward l. David Lesmes, George Washington U Plant Sciences James Tavares Biochemistry and Biophysics Sharlene Weatherwax
Some Representative Opportunities in Chemical Sciences, Geosciences and Biosciences Division u Chemical Physics: · Chemical accuracy in quantum treatments of molecular systems of relevant chemical size (>20 electrons) · Simulation of reacting chemical flows with 100 s of species u AMO Sciences: · Combining variational calculations in electronic collisions with modern quantum chemistry · Many-body physics of quantum condensates u Catalysis and Chemical Transformations: · Theoretical and computational approaches to design of new catalytic systems u Heavy Element Chemistry: · Relativistic pseudopotential treatments to understand participation of 5 f electrons in chemistry of actinides. u Photochemistry and Radiation Research: · Calculation of factors controlling photoinduced long-range electron transfer, charge injection at the semiconductor/electrolyte interface, and photoconversion in biomimetic assemblies for solar photocatalytic water splitting. u Chemical Energy and Chemical Engineering · Linking atomic/molecular properties to colligative properties. Basic Energy Sciences Theory Modeling and Simulation Chemical Sciences, Geosciences, and Biosciences Division
Some Theory and Simulation Challenges u Simulations of chemistry and physics in condensed phases must have the ability to span many orders of scale in time: · New simulation techniques are being developed for treating rare events with high activation energies that occur on long time scales. u Treatment of quantum effects for chemical reactions in condensed phases remains a significant challenge. u Models and simulations are needed that span a wide range of distance scales where properties appropriate to different scales can be reconciled at the scale boundaries. · atomistic/molecular scale -> nanoscale -> mesoscale -> continuum u Fresh computational approaches to existing problems are needed: · Current chemically accurate electronic structure calculations scale as N 7. New approaches with guaranteed precision and speed are needed (Harrison, ORNL) to treat chemically relevant systems. Basic Energy Sciences Theory Modeling and Simulation Chemical Sciences, Geosciences, and Biosciences Division
Computational Challenges u Need computational algorithms that scale linearly to large numbers of processors while achieving a high percentage of peak performance. · Many codes scale to 10 s of processors, but only a few will scale to 1, 000 s of processors. · Many algorithms achieve only a small percentage of theoretical peak performance on Terascale computing architectures. u Software development requires multidisciplinary teams with close interaction between computational scientists, computer scientists and applied mathematicians. · Emphasis on reusable code (common component architecture, CCA), good software engineering practices, and use of optimized libraries (PETSc) Basic Energy Sciences Theory Modeling and Simulation Chemical Sciences, Geosciences, and Biosciences Division
Sci. DAC Scientific Discovery through Advanced Computing http: //www. science. doe. gov/scidac/ Basic Energy Sciences Theory Modeling and Simulation Chemical Sciences, Geosciences, and Biosciences Division
BES Sci. DAC Awards u Chemically reacting flows: This research effort is aimed at developing theories and algorithms for performing manageable reacting flow calculations on terascale computers. The reacting flow effort of Sci. DAC computational chemistry involves one national laboratory and four universities. u Unstable species and large molecules: This research program is focused on developing new algorithms and approximate methods for performing electronic structure calculations with defined accuracy that can be implemented on terascale computers. This Sci. DAC computational chemistry program, involves scientists from five universities and four laboratories. u Actinide chemistry: Relativistic effects play a dominant role in determining the chemical properties of the actinide elements, making theoretical and computational approaches that much more complex. This is the smallest of the Sci. DAC computation chemistry efforts, involving two universities with some support from one of the national laboratories. Basic Energy Sciences Theory Modeling and Simulation Chemical Sciences, Geosciences, and Biosciences Division
Theory, Modeling and Simulation in Nanosciences u Notice 03 -17 Released February 6, 2003 u $6. 0 M Joint with Office of Advanced Scientific Computing Research. $1. 5 M Investment from DCSG&B. u 34 Applications u 4 Projects funded: · Computational Nanophotonics • ANL, Northwestern, Georgia State, Central Michigan, U. of Illinois at Chicago · Predicting the Electronic Properties of 3 D, Million-Atom Semiconductor Nanostructure Architectures • NREL, LBNL, ORNL, U. of Tennessee · Scalable Methods of Electronic Excitations and Optical Responses of Nanostructures • LBNL, UCLA, U. of Minnesota and NYU · Integrated Multiscale Modeling of Molecular Computing Devices • Vanderbilt, ORNL, NC State, Princeton, U. of Colorado, and U. of Tennessee Basic Energy Sciences Theory Modeling and Simulation Chemical Sciences, Geosciences, and Biosciences Division
Access to Terascale Resources u BES Chemical Sciences Usage in FY 2003 · 25 PIs used 5, 350, 780 hours on Seaborg at NERSC • 14 Laboratory and 11 Academic · 3 Sci. DAC PIs used 784, 638 hours u Demand for resources exceeds supply u SCa. Le. S Workshop identified need for increased investments in both hardware and software infrastructure to take full advantage of opportunities for scientific discovery. Basic Energy Sciences Theory Modeling and Simulation Chemical Sciences, Geosciences, and Biosciences Division
INCITE Program u Selected under a new competitive program, entitled Innovative and Novel Computational Impact on Theory and Experiment (INCITE), announced last July by Energy Secretary Spencer Abraham. u 52 proposals were submitted · 60 percent from academic researchers, · requesting a total of more than 130 million hours of supercomputer processor time. u Three awards amount to 10 percent of the total computing time available this year on NERSC's current IBM supercomputer. u "Quantum Monte Carlo Study of Photoprotection via Carotenoids in Photosynthetic Centers, " led by William A. Lester, Jr. of LBNL and UC Berkeley, was awarded 1, 000 processor hours. This project aims to increase understanding of the complex processes which occur during photosynthesis, the process by which plants and bacteria convert the sun's light into energy, taking in carbon dioxide and producing oxygen in the process. Basic Energy Sciences Theory Modeling and Simulation Chemical Sciences, Geosciences, and Biosciences Division
Scientific Discovery through Advanced Computing U. S. Department of Energy, Office of S Vortices in a superfluid Protein dynamics Turbulent methane flame Clay-mineral geochemistry HEP particle beam halo Transport barrier dynamics Combustion turbulence modeling Fusion magnetic field Au-Au collision Crystal structure for C 36 solid Basic Energy Sciences DOE Parallel Climate Model Lattice quantum chromodynamics Binary alloy solidification Two spheres mixing in a stream Perturbation in clear-sky and cloud albe Perturbed plasma density Theory Modeling and Simulation Chemical Sciences, Geosciences, and Biosciences Division Sea surface temperature Molecular simulation of complex fluids Structural biology. Nuclear theory Waveguide optics
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