Theory Modeling and Simulation Chemical Sciences, Geosciences, and Biosciences Division

1. 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

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

3. 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.

4. 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 N7. New approaches with guaranteed precision and speed are needed (Harrison, ORNL) to treat chemically relevant systems.

5. 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)

6. SciDAC Scientific Discovery through Advanced Computing http://www.science.doe.gov/scidac/

7. 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.

8. Theory, Modeling and Simulation in Nanosciences • Notice 03-17 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

9. 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.

10. 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.

11. Scientific Discovery through Advanced Computing U.S. Department of Energy, Office of Science Vortices in a superfluid Protein dynamics Turbulent methane flame Clay-mineral geochemistry Two spheres mixing in a stream HEP particle beam halo Transport barrier dynamics Combustion turbulence modeling Fusion magnetic field Perturbation in clear-sky and cloud albedo Au-Au collision Crystal structure for C36 solid Lattice quantum chromodynamics Perturbed plasma density Binary alloy solidification Sea surface temperature Molecular simulation of complex fluids Structural biology • Nuclear theory Waveguide optics DOE Parallel Climate Model