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SciDAC Projects
Astrophysics Projects
Biology Projects
Chemistry/Nanoscience Projects
Climate Projects
Computer Science Projects
Materials Projects
Fusion Projects
High Energy Physics Projects
Early Evaluation Projects
UT-CSI Projects

Note: Projects are approved on a case-by-case basis.

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SciDAC Projects

Advanced Methods for Electronic Structure

Project Investigators: Robert Harrison and Martin Head-Gordon
A SciDAC funded project under Basic Energy Sciences to perform the accurate computation of the electronic structure of molecules using multiresolution methods in multiwavelet bases.

A Geodesic Climate Model with Quasi-Lagrangian Vertical Coordinates

Project Investigator: David Randall
A SciDAC funded project under Biology and Environment. This project will build upon the capabilities of climate modeling, advanced mathematical research, and high-end computer architectures to provide useful projections of climate variability and change at regional to global scales. For additional information on the project, please see the project website.

Decadal Regional Climate Studies and Applications with Variable-Resolution GCMs Using Advanced Numerical Techniques

Project Investigator: Michael Fox-Rabinovitz
A SciDAC funded project under Biology and Environment. This project is a collaboration with researchers at the University of Quebec to develop and test new types of global atmospheric climate models that provide greater spatial detail for the study of climate variability and possible climate changes over small regions. For information on the progress of the project, see the project update page.

Decadal Variability in the Coupled Ocean-Atmosphere Systems

Project Investigator: Paola Cessi
A SciDAC funded project under Biology and Environment. This research focuses on the slowly changing circulations in the oceans and their influence on long-term global climate variability. For additional information on the project, visit the project website.

Improving the Processes of Land-Atmosphere Interactions in CCSM 2.0 at High Resolution

Project Investigator: Robert Dickinson
A SciDAC funded project under Biology and Environment. State-of-the-art land surface models will be further developed and enhanced for inclusion in coupled climate models. The project will add more features in order to more accurately describe the exchange of energy, water and trace substances between the land surface and the lower atmosphere as part of the coupled climate system model.

Collaborative Design and Development of the Community Climate System Model for Terascale Computers

Project Investigator: Robert Malone
A SciDAC funded project under Biology and Environment. A multi-institutional team will develop, validate, document and optimize the performance of a coupled climate model, the Community Climate System Model, using the latest software engineering approaches, computational technology and scientific knowledge.

Numerical Computation of Wave-Pasma Interactions in Multi-dimensional Systems

Project Investigator: Don Batchelor
A SciDAC funded project under Fusion Energy Sciences. The goal of this research is to use advanced terascale computing to obtain quantitatively accurate predictive understanding of electromagnetic wave processes, which support important heating, current drive, and stability and transport applications in fusion-relevant plasmas. More information about the project can be found on the project web page.

Terascale Computational Atomic Physics for the Edge Region in Controlled Fusion Plasmas

Project Investigator: Michael Pindzola
A SciDAC funded project under Fusion Energy Sciences. Enabled by access to the next generation of massively parallel supercomputers, the goals of the research will address key problems and produce new levels of quantitative knowledge regarding collisions involving electrons, atoms, atomic ions, molecules and molecular ions. The parallel codes that will be developed will provide a complete treatment of electron-impact excitation in complex atomic species thereby providing data for excitation of inert gases and for diagnostics of edge plasmas. For more information on this and other ORNL Physics Division projects, see the division web page

Scalable Systems Software ISIC

Project Investigator: Al Geist
A SciDAC funded project under Advanced Scientific Computing. This ISIC will address the lack of software for effective management and utilization of terascale computational resources. The virtual center will be a multi-institution, multidisciplinary group composed of experts working together to develop an integrated suite of machine independent, scalable systems software components needed for the SciDAC Program. The goal is to provide open source solutions that work from small to large-scale systems.

Center for Component Technology for Terascale Simulation Software ISIC

Project Investigator: Rob Armstrong
A SciDAC funded project under Advanced Scientific Computing. This ISIC will involve research into software component technology for high-performance parallel scientific computing to address problems of complexity, reuse, and interoperability for scientific simulation software. For more information about the project, see the project web site.

Terascale Optimal PDE Solvers (TOPS) ISIC

Project Investigator: David Keyes
A SciDAC funded project under Advanced Scientific Computing. This ISIC focuses on developing and implementing optimal or near-optimal schemes for PDE simulations and closely related tasks, including optimization of PDE-constrained systems, eigenanalysis, and adaptive time integration. The ISIC will research, develop and deploy and integrated toolkit of open source, (nearly) optimal complexity solvers for the nonlinear partial differential equations that arise in many Office of Science application areas.

High-End Computer System Performance: Science and Engineering ISIC

Project Investigator: David Bailey
A SciDAC funded project under Advanced Scientific Computing. The Performance ISIC will focus on how one can best execute a specific application on a given platform. The research results from this effort are expected to permit the generation of realistic bounds on achievable performance, and to answer three fundamental questions: 1) why do these limits exist; 2) how can we accelerate applications toward these limits; and 3) how can this information drive the design of future applications and high-performance computing systems. For additional information about this project, please see the project web site

Terascale Simulation Tools and Technologies (TSTT) ISIC

Project Investigator: Jim Glimm
A SciDAC funded project under Advanced Scientific Computing. The project plan is to enhance the speed of multigroup Boltzmann code of use in astrophysics. The essence of the work is to improve the accuracy of quadrature, thereby reducing the number of quadrature points needed and improving the speed of the simulation. Quadrature is in the computational kernel of the astrophysics simulation, so the speed improvements, if effective, will be very helpful.

Shedding New Light on Exploding Stars: Terascale Simulations of Neutrino-Driven SuperNovae and Their NucleoSynthesis

Project Investigator: Anthony Mezzacappa
A SciDAC funded project under High Energy and Nuclear Physics. This project and the SciDAC Center for Supernova Research project will use modeling of integrated complex systems to search for the explosion mechanism of core-collapse supernovae - one of the most important and challenging problems in nuclear astrophysics. For more information on the project, see the project web site.

National Computational Infrastructure for Lattice Gauge Theory

Project Investigator: Robert Sugar
A SciDAC funded project under High Energy and Nuclear Physics. This project will focus on simulations of quantum chromodynamics (QCD), the sector of the Standard Model of elementary particle physics that describes the strong forces between particles. These calculations, when carried out on terascale machines, will provide important theoretical insights and support for the large experimental efforts in high energy and nuclear physics. Additional information about the project can be found on the project web site.

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Astrophysics Projects

Computational Astrophysics

Project Investigator: Tony Mezzacappa

See the SciDAC section for a listing of SciDAC astrophysics projects.

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Biology Projects

Environmental Health Initiative

Project Investigator: T. P. Straatsma
PNNL LDRD project using molecular dynamics simulation to study the mechanism of protein-protein interaction in the EGFR signaling pathway. In particular, the effect of effector molecules on the reaction mechanisms of ras, with focus on the role of GLN61, a residue that is found to be mutated in 30% of human cancers.

The DOE BER funded part of the project involves molecular dynamics simulation of protein-DNA interactions to study the DNA-repair mechanism in pol-beta.

Large Scale Genome Annotation

Project Investigator: Phil LoCascio
DOE/OBER sponsored project to develop computational tools suitable for large scale genome annotation, including gene modeling, protein homology, protein conformational structure, and other biological features of interest. For additional information about the project, please see the project web site at http://compbio.ornl.gov

The Protein Analysis Pipeline Project

Project Investigator: Ying Xu
The goal of the project is to implement a protein analysis pipeline on the IBM and the Compaq supercomputers. The core of the pipeline is our threading-based protein structure prediction system PROSPECT. The pipeline consists of about 15 different prediction tools in addition to PROSPECT. This prediction system is being ported to the IBM and Compaq supercomputers, tested, optimized, and eventually applied to genome-scale structure predictions.

The Virtual Human Project

Project Investigator: Richard Ward
ORNL LDRD project to simulate biological, chemical, and physical responses of human organs. Includes implementing a parallel version for solving PDEs by Finite Difference Method.

The Virtual Lung Project

Project Investigator: Harold Trease

The Virtual Microbial Cell Project

Project Investigator: Harold Trease

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Chemistry Projects

Computational Nanoscience at the Terascale: Self-Assembled Monolayers and Molecular Electronics

Project Investigator: David Dean
Building a suite of codes for the simulation and characterization of nanoscale molecular devices. Includes use of Density Functional calculations, Monte Carlo techniques, and NWChem.

NWChem Testing and Benchmarking

Project Investigator: Theresa Windus
The purpose of this project is to port, test, and benchmark the computational chemistry code NWChem. Information on NWChem can be found at http://www.emsl.pnl.gov:2080/docs/nwchem. For additional information, see the projects accomplishments as well as their benchmark results, which can be found at http://www.emsl.pnl.gov:2080/docs/nwchem/benchmarks/index.html#dfr

Nano-structural Photonics

Project Investigator: Jack Wells
This project supports the research activities for the DOE Nanoscience Network in nano-structural Photonics. The research is aimed at modifying the photonic crystals prepared at Sandia under the leadership of collaborators from Sandia by incorporation of monolayers of semiconductor quantum dots, which will be initially prepared at Los Alamos. Monolayer deposition of quantum dots on the photonic crystals will be attempted after development of the relevant enabling chemistry, which involves both modification of the silicon and the quantum dots themselves so that their surfaces are made complementary and conductive to attachment.

Computation with Arrays of Quantum Dots

Project Investigator: Jacob Barhen
The goal of this project is to develop a quantum-dot array for carrying out innovative computations to address the information processing needs of future intelligent systems. The effort includes the actual fabrication of 2-nm gold clusters, device architecture, device simulation, development of a computational model, and novel applications. Innovative and unconventional paradigms underlie the different stages of the project. Regular array geometry will be achieved by the development of techniques for the programmed assembly of appropriately functionalized gold clusters to preselected locations along stretched strands of engineered DNA sequences. Our applications include the implementation of neuromorphic algorithms for pattern recognition. For additional information on this and other Center for Engineering Science Advanced Research (CESAR) projects, see the Center's web site at http://www.cesar.ornl.gov/projects-index.html.

Computational Quantum Nanotechnology

Project Investigator: Jack Wells
Microscopic numerical simulations of nanoclusters using the tools of finite-temperature, many-body, quantum mechanics are being performed. For more information, a abstract of the project is available.

Molecular Single-Electron Latching Switches for Self-evolving Neuromorphic Networks

Project Investigator: Jack Wells
Single-electron latching switches for hardware implementation of self-organizing ("plastic") neuromorphic networks is being studied. For more information, a abstract of the project is available.

Frontiers in Robotics and Intelligent Machines, Complex Information Processing, and Computational Nanoscience

Project Investigator: Jacob Barhen
The Center for Engineering Science Advanced Research (CESAR) at the Oak Ridge National Laboratory was established in 1983 by the US DOE with the original mission of conducting fundamental theoretical, experimental, and computational research in intelligent systems. CESAR's activities ranged from programmed materials synthesis at the nanoscale to arrays of coherent lasers, from quantum optics to directed energy weapons, from neural networks to global optimization, and from dynamic networking to information warfare.

Self-Organized Formation of Quantum Dot Arrays

Project Investigator: Zhenyu Zhang
The project is focused on demonstrating the wide applicability of a conceptually new synthesis method. The method, called buffer-layer-and-charge-assisted growth (BlaC), takes full advantage of simple physical laws (Coulomb repulsion) and surface growth kinetics to enable the formation of QDs of almost any material on any substrate. The discovery of this method offers unprecedented opportunities for fundamental and applied research in nanoscale science and technology, as will be demonstrated by using the method to grow two important classes of QD arrays, namely, magnetic and semiconductor QDs. The novel physical and chemical properties of these QD arrays, such as enhancement of magnetic anisotropy, band offset optimization, and size-selective catalysis, will be investigated.

See the SciDAC section for a listing of SciDAC chemistry projects.

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Climate Projects

Climate and Carbon Research

Project Investigator David Erickson
Develop, simulate and evaluate global Climate System Models on ORNL Tera-scale computational resources.

Conveyor Belt Circulation in World Oceans

Project Investigator: Balasubramanya Nadiga
DOE/OBER funded work to better understand the thermohaline (conveyor belt) circulation in the world's oceans. In addition, the project will intercompare the thermohaline circulation in POP, a z-level ocean model, and MICOM, an isopycnal ocean model, and studies of mesoscale eddy parameterizations to be used in coarse-resolution ocean models for climate studies.

Terrestrial Carbon Cycle Modeling

Project Investigator: Mac Post
DOE/OBER sponsored project to develop methodologies to evaluate the significance of terrestrial carbon processes in the past and future evolution of the global carbon cycle, and for carbon sequestration analysis.

Parallel Climate Model Ensemble Calculations and Processing

Project Investigators: Warren Washington and Thomas Bettge
DOE/OBER funded project in collaboration with NCAR projects to use PCM to explore possible future climates. For more information on the progress of this project, see the project update page, or visit the project web site.

Program for Climate Model Diagnosis and Intercomparison

Project Investigator: Gerald Potter
The objective of this project is to run the latest version of the CAM in NWP mode to identify, and possibly correct initial tendency errors and to use ARM data from the intensive operation periods to check the details of initial errors in physical parameterization.

Petascale Data Analysis

Project Investigator: George Ostrouchov
The vision of this ONRL LDRD project is to enable scientists to perform complex analyses of distributed data on a computational grid with scalable tools that smoothly operate at the petascale. To begin realizing this vision, we focus on scalable dimension reduction computations and visualization for astrophysics and climate simulation data. The broader purpose is to continue developing other scalable distributed-data analysis tools as enabling technologies and to involve other applications, such as computational biology, neutron science, material science, and combustion analysis.

Environmental Management and Science

Project Investigator: Philip Jardine

See the SciDAC section for a listing of SciDAC climate projects.

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Computer Science Projects

Computational Mathematics

Project Investigator: Ed D'Azevedo

Pushing the Network Simulation Envelope - Extending SSF to Terascale Problems

Project Investigator: W. R. Wing
Information on the project can be found at http://www.csm.ornl.gov/net/.

Heterogeneous Distributed Computing

Project Investigator: Al Geist

Center for Programming Models for Scalable Parallel Computing

Project Investigator: Rusty Lusk
Information on the project can be found at http://www.pmodels.org.

Probe

Project Investigator: Randy Burris
Information on the project can be found at http://www.csm.ornl.gov/PROBE/.

Global Design Space Exploration for Multidisciplinary Design Optimization

Project Investigator: Layne Watson
The work encompasses the exploration of global optimization techniques on parallel machines and the required load balancing that it entails, as well as the use of nonlinear kriging (DACE, neural networks, kernel regression) for generating approximations that will allow us to complete the global search. The application is a multidisciplinary design optimization, where function evaluations are very expensive, making any global search based on analysis codes impossible. Additional information is available on the projects objectives and accomplishments and a project web site is located at http://www.aoe.vt.edu/hpccp/hpccp.html.

See the SciDAC section for a listing of SciDAC computer science projects.

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Materials Projects

Car Crash Simulations

Project Investigators: Gus Aramayo and Srdan Simunovic
Information about this and other projects within the Computational Materials Science Group at ORNL can be found at http://www-cms.ornl.gov.

Composite Materials

Project Investigator: Srdan Simunovic
Information about this and other projects within the Computational Materials Science Group at ORNL can be found at http://www-cms.ornl.gov.

Multiscale Modeling and Simulation of the Growth and Functionalization of Nanotube Crystals, Arrays, and Polymeric Composites

Project Investigator: R. F. Wood
Specific issues being addressed are 1) fundamental atomic and mesoscopic mechanisms in the growth of carbon nanotube crystals and nanofiber arrays; 2) simulation of composites of nanotubes and polymers and an understanding of the origins of their physical properties; 3) chemical decoration and cross-linking of tubes and fibers to functionalize them for specific applications. The computational techniques span multiple time and space domains and use continuum heat transfer, first principle electronic structure, molecular dynamics, and molecular mechanics calculations. The research is closely coordinated with related experimental programs at ORNL and a synergism to strengthen both the computational and experimental research in the nanoscience area is a prime programmatic objective.

Engineering Simulation Initiative

Project Investigator: Mohammad Khaleel

Numerical Simulations of the Fluidized Bed Experiments using MFIX multiphase CFD code

Project Investigators: Stuart Daw and Ed D'Azevedo
This computational activity is in support of the development of the code MFIX and its use for the simulation of dense (heavily loaded) gas particle flows. This is a joint project, lead by the National Energy Technology Laboratory (NETL) and ORNL, with collaborators at other national labs, universities and in industry. It is jointly funded by DOE-FE and EE. The work of the project is coordinated through the web site: http://www.mfix.org. The current version of the open-source code, with documentation can be downloaded from there. The current status and plans for future research are also available.

Magnetic Materials Bridging Basic and Applied Science

Project Investigator: G. Malcolm Stocks

Magnetism in Nano-Structures

Project Investigators: Thomas Schulthess, G. Malcolm Stocks, and William Shelton, Jr.

Digital Functional Vehicle

Project Investigator: Terry Penney

Structure and Dynamics of Polymers

Project Investigator: Bobby Sumpter
The two areas of research that have been recently pursued are: 1) supramolecular nanophotonics, and 2) vibrational analysis of polymer nanocomposites. A description of this recent research is available.

DARPA: Structural Amorphous Metals

Project Investigators: Don Nicholson and G. Malcolm Stocks

Microstructural Modeling of Materials

Project Investigator: Balasubramaniam Radhakrishnan
We are investigating the deformation behavior of single crystals, bicrysals and tricrystals of aluminum with and without non-deformable partcles at various locations such as grain boundaries, triple lines and the bulk. The simulations are able to capture the heterogeneity of deformation near the hard particle and the development of local rotations near the particles. The significance of such heterogeneities on recrystallization kinetics and texture development in commercial aluminum alloys are being investigated.

Sulfur Poisoning of NOX Traps

Project Investigator: William Shelton Jr.

Numerical Simulation of Rayleigh-Taylor Mixing Rates

Project Investigator: Jim Glimm
The purpose of this project is to explore and in part resolve the issue of mixing growth rates for the Rayleigh-Taylor fluid mixing instability. Some additional information is provided in the project abstract.

MCNPX Multiprocessing Assessment

Project Investigator: Greg McNeilly
We are assessing the effectiveness of multiprocessing in the widely used Monte Carlo neutronics code named MCNPX. This work will explore the performance scaling for MCNPX when using multiple CPU's on various neutronics design problems.

Design and Optimization of a Large Economizer

Project Investigator: Gus Aramayo

Simulation of a Stirr-Welding Process

Project Investigator: Gus Aramayo

Genetic Algorithms for Modeling Contaminant Transport

Project Investigator: Jin Ping (Jack) Gwo
Genetic algorithms are used to inversely obtain model parameters for reactive transport in subsurface environments. Specifically, geochemical reaction rate coefficients are determined by comparing laboratory and field observations at ORNL with calculations from the HBGC123D model (http://hbgc.esd.ornl.gov). Near optimal sets of parameters obtained can then be used for subsurface remediation of waste sites at ORNL and other similar DOE waste sites.

Nanoscale Electronics

Project Investigator: William Shelton Jr.

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Fusion Projects

Analysis and Optimization of Stellarators

Project Investigator: Steve Hirshman
Information about the project is available at http://qps.fed.ornl.gov.

Collisional and Turbulent Transport in Fusion Plasmas

Project Investigator: Zhihong Lin

See the SciDAC section for a listing of SciDAC fusion projects.

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High Energy Physics Projects

Accelerator Physics Simulation Benchmarking and Scaling

Project Investigator: John Galambos
This project is running benchmark tests of scaling and architecture performance of accelerator physics simulation codes for accelerator physics modeling of the SNS accumulator ring. This involves tracking of many particles through the machine under the influence of space charge. We have developed a parallel version of the code on a small beowulf cluster, and now wish to investigate scaling to a larger number of processors. For information regarding the current status of the project, see the project highlight.

Emerging SNS

Project Investigator: John Cobb

SNS Target Pressure Wave/Stress Simulations

Project Investigator: Bernie Riemer

See the SciDAC section for a listing of SciDAC high energy physics projects.

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Early Evaluation Projects

Early Evaluation of Systems

Project Investigator: Pat Worley
The goal of this project is to perform early evaluations of high performance computer systems. Information about the project is available at http://www.csm.ornl.gov/evaluation.

Unified Parallel C Project

Project Investigator: Kathy Yelick
Unified Parallel C (UPC) is a global address space language that allows programmers to directly express complex distributed data structures and to read to write remote memory using conventional pointer dereferencing and array indexing. The UPC group at NERSC/LBNL is developing a portable UPC compiler and runtime system that is tuned to specific network features, and compiler techniques for overlapping and aggregating communication. They are also exploring applications and benchmarks that require irregular, asynchronous, or fine-grained communication to take advantage of UPC's programmability and performance features. Additional information about the project is available at http://upc.nersc.gov.

Evaluation of UPC and Global Arrays

Project Investigator: P. Sadayappan
Using applications as well as "micro-benchmark" kernels, researchers will evaluate UPC and Global Arrays to compare ease of use and achievable performance of UPC versus message passing with MPI.

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UT-CSI Projects

Computational Study of Biological Systems

Project Investigator Hong Guo
This research studies protein-liqand, protein-protein, and protein-DNA (RNA) interactions to understand the roles of such interactions in biological functions. Molecular dynamics (MD) simulations and mixed quantum mechanical/molecular mechanical (QM/MM) approaches are used to address the questions of enzyme and antibody catalysis as well as protein, ligand binding. We are using these approaches to determine the reaction pathways from reactants to products as well as energetics of some individual chemical steps of interest in solution and during enzyme-catalyzed reactions. For more information, see the recently published paper

Nanoscale Complexity at the Oxide/Water Interface

Project Investigators Peter Cummings and David Wesolowski
This project uses molecular dynamics codes to run large simulations of high-temperature aqueous electrolytes in contact with solid surfaces. For a complete description of our research efforts, please see our research group's web site

NEMD Simulations of Perfluoroethers and Molecular Simulations of Organic/inorganic Hybrids

Project Investigator: Peter Cummings,
For a complete description of our research efforts, please see our research group's web site

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