Basic Energy SciencesBasic Energy SciencesTheory Modeling and Simulation
Chemical Sciences, Geosciences, and Biosciences Division
Theory Modeling and Theory Modeling and SimulationSimulation
Chemical Sciences, Geosciences, and Biosciences DivisionChemical Sciences, Geosciences, and Biosciences Division
Richard L. HilderbrandtRichard L. Hilderbrandt
Program ManagerProgram Manager
Computational and Computational and Theoretical ChemistryTheoretical Chemistry
Office of Basic Energy SciencesOffice of Basic Energy SciencesOffice of Science, U.S. Department of EnergyOffice of Science, U.S. Department of Energy
Catalysis and Chemical Transformation
Separations and Analysis
Chemical Energy andChemical Engineering
Heavy Element Chemistry
Raul Miranda John Gordon, LANL
Paul Maupin
John Miller
Lester Morss Norman Edelstein, LBNL
Nicholas WoodwardDavid Lesmes,
George Washington U
Geosciences Research
Photochemistry &Radiation Research
Chemical Physics
Computational and Theoretical Chemistry
Atomic, Molecular, and Optical Science
Richard HilderbrandtFrank Tully, SNL
Mary Gress
Richard Hilderbrandt
Plant Sciences
Biochemistry and Biophysics
James Tavares
Sharlene Weatherwax
Chemical Sciences, Geosciences and Biosciences Division
Walter Stevens, DirectorKaren Talamini, Program Analyst
Sharon Snead, Secretary
William MillmanDiane Marceau, Prog. Asst.
Molecular Processes and Geosciences
Fundamental Interactions
Eric RohlfingRobin Felder, Prog. Asst.
Energy Biosciences Research
James TavaresProgram Assistant (Vacant)
Robert AstheimerF. Don FreeburnStanley StatenFred Tathwell
Margie MarrowProgram Analyst (Vacant)
Director's Office Staff
IPA 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 GottschallTerry Jones, Prog. Asst.
Structure & Compositionof Materials
Mechanical Behavior ofMaterials & Rad Effects
Altaf (Tof) Carim
Yok Chen
Engineering Research
Physical Behavior of Materials
Synthesis & Processing Science
Harriet Kung
Jane ZhuDarryl Sasaki
Timothy Fitzsimmons
Condensed Matter Physand Materials ChemistryX-Ray & Neutron Scat.
William OosterhuisMelanie Becker, Prog. Asst.
Experimental Condensed Matter Physics
Theoretical Condensed Matter Physics
Materials Chemistry &Biomolecular Materials
James Horwitz
Dale Koelling
Dick KelleyAravinda Kini
Experimental Program to Stimulate Competitive Research (EPSCoR)
Matesh Varma
X-ray & NeutronScattering
Helen Kerch
Scientific User Facilities Division
Patricia Dehmer, DirectorMary Jo Martin, Administrative Specialist
Office of Basic Energy SciencesOffice of Basic Energy Sciences
VacantEric Rohlfing
David Ederer, ANL
Patricia Dehmer, Director (Acting) Linda Cerrone, Program Support Specialist
Spallation NeutronSource (Construction)
Jeffrey Hoy
X-ray & NeutronScatteringFacilities
Pedro MontanoVacant
Nanoscale ScienceResearch 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 SciencesBasic Energy SciencesTheory Modeling and Simulation
Chemical Sciences, Geosciences, and Biosciences Division
Some Representative Opportunities in Chemical Some Representative Opportunities in Chemical Sciences, Geosciences and Biosciences DivisionSciences, 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 SciencesBasic Energy SciencesTheory Modeling and Simulation
Chemical Sciences, Geosciences, and Biosciences Division
Some Theory and Simulation ChallengesSome 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.
Basic Energy SciencesBasic Energy SciencesTheory Modeling and Simulation
Chemical Sciences, Geosciences, and Biosciences Division
Computational ChallengesComputational 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 SciencesBasic Energy SciencesTheory Modeling and Simulation
Chemical Sciences, Geosciences, and Biosciences Division
SciDACSciDAC
Scientific Discovery through Advanced Computinghttp://www.science.doe.gov/scidac/
Basic Energy SciencesBasic Energy SciencesTheory Modeling and Simulation
Chemical Sciences, Geosciences, and Biosciences Division
BES SciDAC AwardsBES 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 SciencesBasic Energy SciencesTheory Modeling and Simulation
Chemical Sciences, Geosciences, and Biosciences Division
Theory, Modeling and Simulation in Theory, Modeling and Simulation in NanosciencesNanosciences
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
Basic Energy SciencesBasic Energy SciencesTheory Modeling and Simulation
Chemical Sciences, Geosciences, and Biosciences Division
Access to Terascale ResourcesAccess 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 SciencesBasic Energy SciencesTheory Modeling and Simulation
Chemical Sciences, Geosciences, and Biosciences Division
INCITE ProgramINCITE 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 SciencesBasic Energy SciencesTheory 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 dynamics Fusion magnetic field
Crystal structure for C36 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 ComputingScientific Discovery through Advanced Computing