basic energy sciences theoretical condensed matter physics condensed matter physics & materials...

Basic Energy SciencesBasic Energy SciencesTheoretical Condensed Matter Physics

Condensed Matter Physics & Materials Chemistry TeamMaterials Sciences and Engineering Division

Overview of Theory and Overview of Theory and Simulation in the Simulation in the

Division of Materials Division of Materials Sciences and EngineeringSciences and Engineering

Dale D. KoellingDale D. Koelling

Program ManagerProgram Manager

Theoretical CondensedTheoretical Condensed

Matter PhysicsMatter Physics

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



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.



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 SpinsDynamics of Spins



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.



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 & 03-17 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!



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.

[http://www.phys.washington.edu/~cmsn]



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!



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:



Theory, Modeling and Simulation in Nanosciences

• Notice 03-17 (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



Computing is Important !

• Last year, over 3.35x106 processor hours were used on the IBM SP3 at the National Energy Research Supercomputer Center and ~1.6x106 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.

basic energy sciences theoretical condensed matter physics condensed matter physics & materials...

Documents

composition of materials

inhomogeneous materials

material behavior

energy transfer

engineering divisionmaterials

engineering divisioncal

spin dynamics

exciton dynamics