The Computer Science and Mathematics Division (CSMD) is ORNL's premier source of basic and applied research in high-performance computing, applied mathematics, and intelligent systems. Basic and applied research programs are focused on computational sciences, intelligent systems, and information technologies.
Our mission includes working on important national priorities with advanced computing systems, working cooperatively with U.S. Industry to enable efficient, cost-competitive design, and working with universities to enhance science education and scientific awareness. Our researchers are finding new ways to solve problems beyond the reach of most computers and are putting powerful software tools into the hands of students, teachers, government researchers, and industrial scientists.
CSMD Researcher Pratul Agarwal Awarded Patent
Pratul Agarwal was awarded U.S. Patent No. 8,417,461 for "Identification and Modification of Dynamical Regions in Proteins for Alteration of Enzyme Catalytic Effect". [more]
CLIMATE - Going small with big computers . . .
ORNL's supercomputers are allowing climate scientists to zoom in on smaller and smaller areas to try to determine whether local and regional droughts influence climate extremes on a larger scale. What is the probability of a drought developing in the Southwest this decade? Ultra-high-resolution climate models may improve our ability to provide informed projections. In the highest-resolution model, grid cells are a mere one-quarter of a degree (23 miles) wide. "Data at this scale is only accessible with leadership computing resources," says ORNL mathematician Rick Archibald, one of nine ORNL researchers collaborating with scientists at Lawrence Berkeley, Lawrence Livermore and Los Alamos national laboratories on the Ultra-high-resolution Global Climate Simulation project. [more]
CSMD Researcher Receives Professional Achievement Award
Jack Dongarra, CSMD Researcher, Distinguished Professor in the Department of Electrical Engineering and Computer Science at UTK and the director of the Innovative Computer Laboratory, will be the recipient of the 2013 Illinois Institute of Technology's (IIT) Professional Achievement Award in recognition of the contribution and achievements of IIT's most remarkable graduates and leaders. Dongarra received his MS degree from IIT. [more]
Modeling and Simulation Made NICE
It is often the little things - input or compiler flags, unfamiliar file formats, cryptic output - that make users pause before embracing new scientific software. [more]
A New Era in Automotive Engine Development Driven by HPC
CSMD researcher Sreekanth Pannala was interviewed about high performance computing's role in the development of new engines. [more]
CSMD Researchers Awarded Patent
CSMD researchers Bo Liu and Yehuda Braiman (along with ORNL researcher Yun Liu) have been awared a patent for their invention: V-shaped Resonators for addition of broad-area laser diode arrays. [more]
Xiaoguang Zhang is now a Fellow of the American Physical Society!
CSMD researcher Xiaoguang Zhang has been recognized as a Fellow of the American Physical Society for pioneering work in the development and application of the scattering theory and computational methods to materials studies, in particular to the study of electron transport in magnetic tunnel junctions.
CSMD researcher Moetasim Ashfaq's paper "Response of snow-dependent hydrologic extremes to continued global warming" has been published by Nature magazine's online presense Nature Climate Change. [more]
New Version of C3
A new version of the Cluster Command Control (C3) tools has been released. The C3 tools are used as a core piece of the OSCAR cluster management suite, which has been updated to support the latest Ubuntu Linux distribution. These updated cluster tools are used internally by members of Computer Science Research to maintain group machines. They are also used stand-alone by a variety of users from industry, academia and laboratories. [more]
Edge-Edge Interactions in Stacked Graphene Nanoplatelets
CSMD researcher Bobby Sumpter was part of a team whose work on graphene platelets was published in the American Chemical Society's ACSNano Journal. [more]
Surface-Induced Orientation Control of CuPc Molecules for the Epitaxial Growth of Highly Ordered Organic Crystals on Graphene
ORNL researchers were part of a team that showed how graphene is able to direct the assembly of copper phthalocyanine (CuPc) molecules into epitaxially-aligned superstructures relevant to organic electronics. Theoretical modeling of the mechanisms responsible for this alignment revealed that van der Waals interactions and interfacial dipole interactions induced by charge transfer both play important roles. [more]
An Integrated Website and Software System for the National Isotope Development Center
A new database-driven website, isotopes.gov, has been designed and developed for the National Isotope Development Center (NIDC), which is the sole government source of stable and radio-isotope products for science, medicine, security, and applications. Since going live in May 2011, isotopes.gov has provided customers detailed information concerning NIDC activities, funding opportunities, jobs and training, meetings and workshops, outreach and education, production research, and the Isotope Business Office (IBO). [more]
The high-temperature conversion of single-wall carbon nanohorns and surface-decorated iron nanoparticles into a new type of nanooyster structure is examined both experimentally and theoretically. Nanooysters are so-named because iron nanoparticles become enclosed within a single-wall or multiwall carbon capsules resembling pearls at one end of an oyster shell. Quantum chemical molecular dynamics (QM/MD) simulations suggest one possible mechanism by which iron nanoparticles in contact with carbon nanohorn fragments can grow into self-enclosed single-wall nanooysters (SWNOs) by assisting the assembly of dangling carbon bonds accompanied by migration of the metal particle inside the carbon structure. Both the experimental and theoretical results confirm the occurrence of a new hybrid material, a nanooyster from the nanocones interacting with the iron nanoparticles at elevated temperatures. [more]
CSMD researcher Bobby Sumpter is part of a team that demonstrated a facile one-pot method for preparing functional materials based on pyridyl-terminated poly(3-hexylthiophenese) (P3HTs). The pyridyl-functionalized P3HTs efficiently decorate CdSe semiconductor quantum dots (SQDs) and stabilize the morphology of CdSe/P3HT blends after thermal annealing. [more]
ORNL researchers have developed a tractable model for simulating conductance histograms, which are a common form of reporting experimental data on electron transport processes in nanometer-scale systems (e.g. conductance through molecular wires). [more]
May 17, 2013 - Jon Mietling and Tony McCrary: Bling3D: a new game development toolset from l33t Labs
May 31, 2013 - Pablo Seleson: Multiscale Material Modeling with Peridynamics