David E. Bernholdt

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I think of myself as a computational scientist, that is someone who uses computers to address scientific problems. My formal training is in theoretical chemistry, but my interests are broad. I am fascinated by the fact that we can so effectively model and predict complex physical phenomena through mathematics and computation. I am also amazed (and concerned) at the complexity of the software that's often necessary to implement the mathematics efficiently.

My research now focuses on the more general problem of helping computational scientists become more knowledgeable and productive creators of such simulation software. This often involves activities that domain scientists, such as chemists, tend to label "computer science", and dismiss as being someone else's concern. However my experience leads me to the strong opinion that there are significant benefits yet to be realized from increasing communication between domain scientists and computer scientists. I tend to work at the interfaces between the two, and I make a conscious effort to reduce the artificial barriers that often arise.

Besides extensive experience in computational chemistry, I have worked on projects involving network-based collaboration tools, distance education, web-based problem-solving environments and computing portals. My current research interests can be broadly outlined as

• methods and algorithms for large-scale problems on current and future large-scale (i.e. terascale and larger) computers, and
• tools and techniques to produce the large-scale software systems to treat these problems more easily, efficiently, and with better performance.

• Common Component Architecture (CCA). One of my primary responsibilities in CCA is as the lead for the Applications Integration thrust of the Center for Component Technologies in Terascale Simulation Software (DOE SciDAC program).
• I'm the ORNL lead for the Earth System Grid project to create a "data grid" for climate simulation data (DOE SciDAC program).
• I'm the computer science lead for "Comprehensive Fusion Simulation: Component-Based Software Engineering and Evolutionary Time Advancement" (ORNL LDRD program) which is exploring computer science and math issues involved in coupling the simulation of different physical phenomena in fusion simulation. This work is aimed at the Fusion Simulation Project.
• I'm the token computer scientist on the "A Chemistry End-station for the Large-Scale Computing Facility (Chemical Catalysis at the Nano-scale)" (ORNL LDRD program), which is aimed at developing the scientific, software, and community basis on which to build a computational "end station" for the National Leadership Computing Facility.
• MOLAR: MOdular Linux and Adaptive Runtime support for HEC OS/R research (DOE FASTOS program)
• Programming Models and Languages for High Productivity Computing Systems. This project is studying the high-productivity parallel programming languages proposed by the vendors participating in the DARPA High-Productivity Computing Systems (HPCS) program (Chapel, Fortress, and X10), and looking more generally at what the HPC community wants and needs in next-generation environments and tools. (ARDA)
• Center for Simulation of Wave Interactions with Magnetohydrodynamics (CSWIM). This project focuses on developing an integrated fusion simulation capability which couples radio-frequency (RF) heating of plasma and magnetohydrodynamics (MHD). The plasma physics, applied math, and computer science issues are all targeted in this effort. I'm the ORNL CS lead for this project. (DOE SciDAC program)
• Coupled Cluster Theory with Effective Three-Body Forces (ORNL LDRD/Seed Monday program)
• Automatic synthesis of high-performance codes for electronic and nuclear structure calculations (aka the Tensor Contraction Engine) (NSF ITR and ORNL LDRD programs)
• I'm the informal "chief technologist" for ORNL's deployment of the Access Grid and related teleconferencing tools
• Harness
• CUMULVS

• My personal homepage includes stuff not directly related to my work at ORNL
• My wife is in the Chemistry Department of the University of Tennessee

Last updated $Date: 2005/09/11 18:28:08 $