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

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



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.



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.



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)



SciDACSciDAC

Scientific Discovery through Advanced Computinghttp://www.science.doe.gov/scidac/



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.



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



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.



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.



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

Documents

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