Basic Energy Sciences Theoretical Condensed Matter Physics Condensed Matter Physics & Materials Chemistry Team Materials Sciences and Engineering Division Overview of Theory and Simulation in the Division of Materials Sciences and Engineering Dale D. Koelling Program Manager Theoretical Condensed Matter Physics 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 Theoretical Condensed Matter Physics Condensed Matter Physics & Materials Chemistry Team Materials Sciences and Engineering Division Materials and Engineering Physics: Dispersed Theory Structure and Composition of Materials: dynamic behavior of nanostructures; greater ability to treat inhomogeneous materials, esp. disorder; includes the effort on the constrained local moment model for spin dynamics. Mechanical Behavior of Materials and Radiation Effects: predict material behavior under exposure conditions (irradiation, temperature, and mechanical loading) that represent a significant extrapolation beyond our existing knowledge base. Physical Behavior of Materials: coupling of length scales from atomic to macroscopic; organic electronic materials --- charge and energy transfer, electronic structure calculation, exciton dynamics and transport, spin dynamics. Synthesis and Processing Science: fundamental understanding of mechanisms and processes to aid systematic design. Engineering Physics: multiplicity of scales; managing the explosion of data; an INCITE award occurred here.

Basic Energy Sciences Theoretical Condensed Matter Physics Condensed Matter Physics & Materials Chemistry Team Materials Sciences and Engineering Division Calculated state of 512 atoms from paramagnetic (high temperature) bcc iron. The variation of magnetic moment is given by the color scheme. Implementation of the fundamental approach requires intensive computing --- the code has won the top prize for computational efficiency --- but also the resolution of further subtle and difficult fundamental theoretical issues. The Heisenberg model, long used to describe the magnetic behavior of materials, is a model involving experimentally determined parameters. Recently, a fundamental theory has been formulated for which the Heisenberg model could be considered an approximation. Within this theory, the magnitude of the moments can change as they are rotated as illustrated in the figure. In addition to such new effects, the formalism also enables one to calculate and interpret the strengths of interaction. This will lead to further insights how materials arrange themselves to have magnetic moments and, equally important, how they avoid them. A major step forward towards understanding magnetic materials, this theory is extends Density Functional Theory and utilizes it in regimes where numerous aspects are still not well understood. Consequently, applying this theory will simultaneously enhance our understanding of magnetic materials and of the basic theory. It is also a non-trivial computational effort! ◄◄ Dynamics of Spins

Basic Energy Sciences Theoretical Condensed Matter Physics Condensed Matter Physics & Materials Chemistry Team Materials Sciences and Engineering Division INCITE Program The projects were 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. Three awards amount to 10 percent of the total computing time available this year on NERSC's current IBM SP3. “Fluid Turbulence and Mixing at High Reynolds Number," led by P.K. Yeung (Georgia Tech.), was awarded 1,200,000 processor hours in the area of forced isotropic turbulence. The principal investigators have NSF grants but their INCITE activities are a part of the Engineering Physics activity.

Basic Energy Sciences Theoretical Condensed Matter Physics Condensed Matter Physics & Materials Chemistry Team Materials Sciences and Engineering Division Condensed Matter Physics & Materials Chemistry Theory is primarily concentrated in the Theoretical Condensed Matter Physics activity --- although it is not exclusively so. : Multiple length and time scales; Complex systems; Many body effects; Predictive; Multidisciplinary Efforts!!! (CMSN & Solicitation) ◄▪▪▪▪▪▪◄▪ Materials Chemistry: treatments of nanostructured 2 & 3 dimensional materials with chemical accuracy; interactions and transport phenomena at interfaces; novel multiscale approaches for large complex systems that link spatial and temporal scales. While concepts are emphasized here, we are effectively using a lot of computing and can really benefit from further development!

Basic Energy Sciences Theoretical Condensed Matter Physics Condensed Matter Physics & Materials Chemistry Team Materials Sciences and Engineering Division Computational Materials Science Network The mission of the Computational Materials Science Network is to advance frontiers in computational materials science by assembling diverse sets of researchers committed to working together to solve relevant materials problems that require cooperation across organizational and disciplinary boundaries. [

Basic Energy Sciences Theoretical Condensed Matter Physics Condensed Matter Physics & Materials Chemistry Team Materials Sciences and Engineering Division Criteria for Cooperative Research Team Proposals Proposals should: focus on critical scientific issue {operationally modified} have a clear path to relevance (i.e., real materials issues) be of the type best pursued through broad cooperative efforts, as opposed to those key problems best tackled by single investigator groups build on existing BES funded programs define some short-term deliverables combined with long-term objectives a strong synergism with experimental and industrial programs is highly encouraged And so shall ye be judged!

Basic Energy Sciences Theoretical Condensed Matter Physics Condensed Matter Physics & Materials Chemistry Team Materials Sciences and Engineering Division Funded Collaborative Research Team Proposals Excited State Electronic Structure and Response Functions (J. Rehr & S. Louie) Fundamentals of Dirty Interfaces: From Atoms to Alloy Microstructures (A. Karma & A. Rollett) Predictive Capability for Strongly Correlated Systems (W. Pickett & R. Scalletar) Microscructural Effects on the Mechanics of Materials (R. LeSar & D. Wolf) Magnetic Materials Bridging Basic and Applied Science (B. N. Harmon & G.M. Stocks) In FY04, the active teams are:

Basic Energy Sciences Theoretical Condensed Matter Physics Condensed Matter Physics & Materials Chemistry Team Materials Sciences and Engineering Division Theory, Modeling and Simulation in Nanosciences Notice (February 6, 2003) yielded 34 applications of which 4 were funded. $6.0 M Joint BES and Office of Advanced Scientific Computing Research. Solicitation encouraged the formation of teams to make significant advances. Evaluated jointly --- only after decision were they binned into divisions –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 Theoretical Condensed Matter Physics Condensed Matter Physics & Materials Chemistry Team Materials Sciences and Engineering Division Computing is Important ! Last year, over 3.35x10 6 processor hours were used on the IBM SP3 at the National Energy Research Supercomputer Center and ~1.6x10 6 IBM SP3 & SP4 processor hours helping evaluate computers at Oak Ridge National Laboratory. (The two machines involved will become a part of the production system this year.) At 45 repositories (account for PI and coworkers), MATSCI is the program with the largest “ population ” of users. Requests for time ran roughly 3 times the resources available this year BEFORE NEW, LARGE SPECIAL REQUESTS.