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Project Outlines
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| Project Title | Key Personnel |
| ITAPS | J. Glimm, R. Samulyak, Z. Xu |
| TOPS | D. Keyes |
| Advanced Computing for 21st Century Accelerator Science and Technology | R. Samulyak |
| Statistical Approaches to Aerosol Dynamics for Climate Simulation | R. McGraw, W. Zhu |
Novel algorithms and hardware allow fine-scaled parallelism for all atom simulations to model structural biology. We project long simulated times (1-10 μsec for all atom simulations). This result will allow exploration of new time scales in structural biology. We are emphasizing conformational changes in proteins with known structures, in collaboration with BNL biologists.
Brookhaven has strong experimental programs in atmospheric chemistry and brain physiology. Both programs are data intensive. The challenge is not only data quantity, but especially data understanding. We have developed new tools for interactive visual and statistical data analysis. We are actively using these tools in diverse applications.
| Project Title | Key Personnel |
| Binding of Anti-Fusion Peptides with HIVgp41 | B. Strockbine, S. Mukherjee, N. Carrascal, R. Rizzo |
| Molecular Dynamics Study of HIV-Protease | V. Hornak, O. Okur, R.C. Rizzo, C. Simmerling |
| MD Simulations of the Activation of the Adenovirus Proteinase | J.V. Stern, L. Slatest, J.W. Davenport, W.J. McGrath, W.F. Mangel |
| MD Simulations of Biotoxins and of PDZ Domains | X. Chen and Y. Deng |
| Visualization and Data Mining for the Detection of Cancer | W. Zhu, R. Bennett, J. Kovach, M. McGuigan |
| Atmospheric Aerosols | W. Zhu, K. Mueller, S. Schwartz |
| 3D MRI Digital Atlas Database of Adult C57BL/6J Mouse Brain | Y. Ma, P.R. Hof, S.C. Grant, S.J. Blackband, R. Bennett, L. Slatest, M.D. McGuigan, H. Benveniste |
| Project Title | Key Personnel |
| ITAPS: Atomization and Spray | Z. Xu, J. Glimm, X. Li, R. Samulyak, C. Tzanos, |
| ITAPS: Frontier-Lite | X. Li, Z. Xu, B. Fix |
| Magnetohydrodynamics of Free Surface Flows | R. Samulyak, J. Du, T. Lu, J. Glimm |
| Pellet Ablation in the Tokamak Refueling Process | R. Samulyak, T. Lu |
| Linear Algebra and QCDOC on Top 500 | A. Dubinsky, Y. Gao, C. Jung, R. Bennett, D. Stampf, Y. Deng |
| Molecular Dynamics on the QCDOC | P. Rissland, G. Han, G. Martyna, J. Glimm, Y. Deng |
| Highly Scalable FFT and Molecular Dynamics Algorithms for QCDOC | B. Fang, Y. Deng, G. Martyna |
| Electrodynamics on QCDOC and BG/L | R. Bennett, N. D'Imperio |
| Parallel Heisenberg Spin Model on Supercomputer Architectures | M. McGuigan, R. Bennett |
| Comparison of Two Methods for Elliptic Boundary Value Problems | J. Du, S. Wang, J. Glimm, R. Samulyak |
| Uncertainty Quantification | J. Glimm, Y. Yu |
| ViStA: Visual Statistical Analyzer | K. Mueller, W. Zhu |
| Parallel Visualization of Large Data Sets | R. Bennett,
M. McGuigan, G. Smith, J. Spiletic, S. Tomov |
| Visualization Collaboratory | M. McGuigan, R. Bennett, L. Slatest, D. Stampf, BNL; G. Fong (SUNY Alfred State College) |
| Cluster Computing | N. D'Imperio |
The Department of Energy's Office of Basic Energy Sciences supports research in materials and chemical sciences, geoscience, engineering, and energy biosciences. This broad-based program of fundamental research is also responsible for a number of national user facilities, including synchrotron x-ray and neutron sources and electron microscope facilities. CSC has engaged in numerous projects in computational fluid dynamics, many body physics, and optics, which are described here. Most projects are in collaboration with BES scientists and support the BES missions.
| Project Title | Key Personnel |
| Scalable Localizable Density Functional Theory | K.S. Kang, J. Davenport, D. Volja, J. Zheng, D. Keyes, J. Glimm |
| First Principles Calculations of Zinc-Oxide NanoWires | X. Shen, J. Zheng, J.W. Davenport, J.T. Muckerman, P.B. Allen |
| Computational Nanomagnets | M. McGuigan, J. Davenport, J. Glimm |
| DFT Study of Isocyanide Adsorption on Gold (111) Surface | Y. Gilman, P.B. Allen, M. Hybertsen |
| Direct Numerical Simulation of Multiphase Flows with Phase transitions | T. Lu, R. Samulyak, Z. Xu, J. Glimm |
| Project Title | Key Personnel |
| Neutrino Factory/Muon Collider Target | R. Samulyak, J. Glimm, J. Du |
| Modeling of Wake Fields and Impedances in Accelerators | R. Samulyak |
| Unified Accelerator Library: SIMBAD | N. D'Imperio, A. Luccio |
| Spallation Neutron Source | R. Samulyak, T. Lu |
| Grid Computing: MonALISA | E. Efstathiadis, L. Hajdu, J. Lauret, I. Legrand (CalTech) |
Last Modified: January 31, 2008
Please forward all questions about this site to:
Claire Lamberti
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