Materials and Chemistry Understanding the reactions and interactions that determine material properties DOE Program Managers Mark Pederson   DOE Office of Basic Energy Sciences Njema Frazier DOE National Nuclear Security Administration Lali Chatterjee DOE Office of Advanced Scientific Computing Research

Great progress has been made in the past half century in bringing molecular theory and modeling from a purely interpretive science to an accurate, predictive tool for describing molecular energetics and chemical reactions. Predictions that rival experimental accuracy are now possible for molecules comprised of two to six atoms from the first two rows of the periodic table. However, the analysis and optimization of many processes of importance to the Department of Energy's mission, such as combustion, require expansion of current modeling capabilities to more complex molecules and to molecules interacting with extended structures such as clusters or surfaces. Ongoing SciDAC efforts in materials and chemistry will be supplemented with efforts, in partnership with the NNSA, that are focused on the needs of that program. These include quantum simulations of materials and nanostructures; stress corrosion cracking; multi-scale simulations of strongly correlated materials. New efforts will be coordinated with existing, off-cycle, efforts to improve understanding and accurate modeling of material properties, reactions and interactions, on length scales that are 10 orders of magnitude or more.

Materials and Chemistry Research Projects Announced in 2006

Chemistry Computing at the Petascale
Radically advanced methods for solving the quantum electronic structure of atoms, molecules, and nanoscale systems for petascale computational chemistry
    Principal Investigator: George I. Fann (gif@ornl.gov)
    Oak Ridge National Laboratory

Better Chemistry Computing
Using Common Component Architecture to improve both the efficiency and availability of computational chemistry software
    Principal Investigator: Mark S. Gordon (mark@si.fi.ameslab.gov)
    Ames Laboratory

Materials by Design (with NNSA)
Quantum Simulations of Materials and Nanostructures
    Principal Investigator: Giulia Galli (gagalli@ucdavis.edu)
    University of California, Davis

Modeling Materials at the Petascale (with NNSA)
Developing a massively parallel multi-scale method for the study of strongly correlated materials – such as magnets and superconductors
    Principal Investigator: Mark S. Jarrell (jarrell@physics.uc.edu)
    University of Cincinnati

Cracking Under Stress (with NNSA)
Developing a petascale simulation framework for stress corrosion cracking
    Principal Investigator: Priya Vashishta (priyav@usc.edu)
    University of Southern California

Continuing Projects

A Computational Facility for Reacting Flow Science
Predicting chemical reactions and their interactions with fluid flow
    Principal Investigator: Habib N. Najm (hnnajm@sandia.gov)
    Sandia National Laboratories

Terascale High-Fidelity Simulations of Turbulent Combustion with Detailed Chemistry (TSTC)
Developing high fidelity simulations of turbulent reactive flow
    Principal Investigator: Hong G. Im (hgim@umich.edu)
    University of Michigan

Advanced Methods for Electronic Structure
Enhancing the speed and scaling of NWCHEM to study electronic structure and dynamics of atoms, molecules, and clusters
    Principal Investigator: Robert Harrison (harrisonrj@ornl.gov)
    Oak Ridge National Laboratory

Advancing Multi-Reference Methods in Electronic Structure Theory
Predicting potential energy surfaces of very high accuracy in both ground and excited electronic states
    Principal Investigator: Mark S. Gordon (gordon@ameslab.gov)
    Ames Laboratory

Advanced Software for the Calculation of Thermochemistry, Kinetics, and Dynamics
Developing reliable simulations of thermochemistry, kinetics, and dynamics for large molecular systems
    Principal Investigator: Ron Shepard (shepard@tcg.anl.gov)
    Argonne National Laboratory

Related Basic Energy Sciences Projects

Scalable Methods for Electronic Excitation and Optical Responses of Nanostructures: Mathematics to Algorithms to Observables
    Principal Investigator: Martin Head-Gordon (mhg@bastille.cchem.berkeley.edu)
    Lawrence Berkeley National Laboratory

Computational Nanophotonics: Modeling Optical Interactions and Transport in Tailored Nanosystem Architectures
    Principal Investigator: Stephen Gray ( gray@tcg.anl.gov)
    Argonne National Laboratory

Integrated Multiscale Modeling of Molecular Computing Devices
    Principal Investigator: Peter Cummings (peter.cummings@vanderbilt.edu)
    Oak Ridge National Laboratory

Predicting the Electronic Properties of 3D, Million-Atom Semiconductor Nanostructure Architectures
    Principal Investigator: Alex Zunger (alex_zunger@nrel.gov)
    National Renewable Energy Laboratory