Basic Energy Sciences Theory Modeling and Simulation Chemical Sciences, Geosciences, and Biosciences Division Theory Modeling and Simulation Chemical Sciences, Geosciences, and Biosciences Division Richard L. Hilderbrandt Program Manager Computational and Theoretical Chemistry Office of Basic Energy Sciences Office of Science, U.S. Department of Energy

Catalysis and Chemical Transformation Separations and Analysis Chemical Energy and Chemical Engineering Heavy Element Chemistry Raul Miranda u John Gordon, LANL Paul Maupin John Miller Lester Morss Norman Edelstein, LBNL Nicholas Woodward l David Lesmes, George Washington U Geosciences Research Photochemistry & Radiation Research Chemical Physics Computational and Theoretical Chemistry Atomic, Molecular, and Optical Science Richard Hilderbrandt u Frank Tully, SNL Mary Gress Richard Hilderbrandt Plant Sciences Biochemistry and Biophysics James Tavares Sharlene Weatherwax Chemical Sciences, Geosciences and Biosciences Division Walter Stevens, Director Karen Talamini, Program Analyst Sharon Snead, Secretary William Millman Diane Marceau, Prog. Asst. Molecular Processes and Geosciences Fundamental Interactions Eric Rohlfing Robin Felder, Prog. Asst. Energy Biosciences Research James Tavares Program Assistant (Vacant) Robert Astheimer F. Don Freeburn Stanley Staten Fred Tathwell Margie Marrow Program Analyst (Vacant) Director's Office Staff l IPA u Detailee Detailee, 1/4 time, not at HQ February 2004 Patricia Dehmer, Director (Acting) Christie Ashton, Program Analyst Anna Lundy, Secretary Materials Sciences and Engineering Division Materials and Engineering Physics Robert Gottschall Terry Jones, Prog. Asst. Structure & Composition of Materials Mechanical Behavior of Materials & Rad Effects Altaf (Tof) Carim Yok Chen Engineering Research Physical Behavior of Materials Synthesis & Processing Science Harriet Kung Jane Zhu u Darryl Sasaki Timothy Fitzsimmons Condensed Matter Phys and Materials Chemistry X-Ray & Neutron Scat. William Oosterhuis Melanie Becker, Prog. Asst. Experimental Condensed Matter Physics Theoretical Condensed Matter Physics Materials Chemistry & Biomolecular Materials James Horwitz Dale Koelling Dick Kelley Aravinda Kini Experimental Program to Stimulate Competitive Research (EPSCoR) Matesh Varma X-ray & Neutron Scattering Helen Kerch Scientific User Facilities Division Patricia Dehmer, Director Mary Jo Martin, Administrative Specialist Office of Basic Energy Sciences Vacant Eric Rohlfing u David Ederer, ANL Patricia Dehmer, Director (Acting) Linda Cerrone, Program Support Specialist Spallation Neutron Source (Construction) Jeffrey Hoy X-ray & Neutron Scattering Facilities Pedro Montano Vacant Nanoscale Science Research Centers (Construction) Kristin Bennett Altaf (Tof) Carim Linac Coherent Light Source (Construction) Jeffrey Hoy SNS, LCLS, and X-ray & Neutron Scattering Instrument MIEs Kristin Bennett

Basic Energy Sciences Theory Modeling and Simulation Chemical Sciences, Geosciences, and Biosciences Division Some Representative Opportunities in Chemical Sciences, Geosciences and Biosciences Division  Chemical Physics:  Chemical accuracy in quantum treatments of molecular systems of relevant chemical size (>20 electrons)  Simulation of reacting chemical flows with 100s of species  AMO Sciences:  Combining variational calculations in electronic collisions with modern quantum chemistry  Many-body physics of quantum condensates  Catalysis and Chemical Transformations:  Theoretical and computational approaches to design of new catalytic systems  Heavy Element Chemistry:  Relativistic pseudopotential treatments to understand participation of 5 f electrons in chemistry of actinides.  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.  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  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.  Treatment of quantum effects for chemical reactions in condensed phases remains a significant challenge.  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  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  Need computational algorithms that scale linearly to large numbers of processors while achieving a high percentage of peak performance.  Many codes scale to 10s of processors, but only a few will scale to 1,000s of processors.  Many algorithms achieve only a small percentage of theoretical peak performance on Terascale computing architectures.  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 SciDAC Scientific Discovery through Advanced Computing

Basic Energy Sciences Theory Modeling and Simulation Chemical Sciences, Geosciences, and Biosciences Division BES SciDAC Awards  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 SciDAC computational chemistry involves one national laboratory and four universities.  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 SciDAC computational chemistry program, involves scientists from five universities and four laboratories.  Actinide chemistry: Relativistic effects play a dominant role in determining the chemical properties of the actinide elements, making the theoretical and computational approaches that much more complex. This is the smallest of the SciDAC 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  Notice Released February 6, 2003  $6.0 M Joint with Office of Advanced Scientific Computing Research. $1.5M Investment from DCSG&B.  34 Applications  4 Projects funded:  Computational Nanophotonics ANL, Northwestern, Georgia State, Central Michigan, U. of Illinois at Chicago  Predicting the Electronic Properties of 3D, 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  BES Chemical Sciences Usage in FY 2003  25 PIs used 5,350,780 hours on Seaborg at NERSC 14 Laboratory and 11 Academic  3 SciDAC PIs used 784,638 hours  Demand for resources exceeds supply  SCaLeS 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  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.  52 proposals were submitted  60 percent from academic researchers,  requesting a total of more than 130 million hours of supercomputer processor time.  Three awards amount to 10 percent of the total computing time available this year on NERSC's current IBM supercomputer.  "Quantum Monte Carlo Study of Photoprotection via Carotenoids in Photosynthetic Centers," led by William A. Lester, Jr. of LBNL and UC Berkeley, was awarded 1,000,000 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 Combustion turbulence modeling Turbulent methane flame Waveguide optics HEP particle beam halo Vortices in a superfluid Lattice quantum chromodynamics Nuclear theory Au-Au collision Clay-mineral geochemistry Perturbation in clear-sky and cloud albedo Structural biologySea surface temperature DOE Parallel Climate Model Protein dynamics Perturbed plasma density Transport barrier dynamicsFusion magnetic field Crystal structure for C 36 solid Molecular simulation of complex fluids Two spheres mixing in a stream Binary alloy solidification U.S. Department of Energy, Office of Science Scientific Discovery through Advanced Computing