DOE SciDAC Review Office of Science

ISSN: 1935-0570

Cover Story Interview with Dr. Steven E. Koonin, p7

Front Cover Computer modeling provides the ability to study protein dynamics at an atomic level of detail (p10). Image courtesy of T. P. Straatsma, PNNL.

Back Cover Photos and scientific visualizations from the SciDAC 2009 conference (pp4–5). More about Viz Night.
CONTENTS
NUMBER 14 FALL 2009
4
NEWS
SciDAC News, Activities, and Announcements
7
INTERVIEW: DR. STEVEN E. KOONIN COVER STORY
Getting to Know DOE’s New Under Secretary for Science
Theoretical physicist Dr. Steven E. Koonin is the new Under Secretary for Science at the U.S. Department of Energy.
10
MOLECULAR MODELING AND SIMULATION
Practical Solutions to Global Challenges
Molecular modeling and simulation are becoming indispensable tools in the arsenal needed to address many energy and environmental problems facing the DOE and the nation.
22
ELECTRONIC STRUCTURE CALCULATIONS
Divide and Conquer for Tractable Computations
Developing nanosystems is challenging because simulations require tremendous amounts of computational resources. A new algorithm promises to unleash the power of nanotechnology by enabling electronic structure calculations with hundreds of thousands of atoms.
32
FASTBIT
A Lightening-Fast Index Drives Massive Data Analysis
FastBit is an extremely efficient indexing technology for accelerating database queries on massive datasets. In many applications, FastBit can search data 10–100 times faster than other products.
40
MULTICORE COMPUTING
The Manycore Revolution: Will HPC Lead or Follow?
Recent trends in the microprocessor industry have important ramifications for the design of the next generation of high-performance computing systems as we look beyond the petascale.
50
HARDWARE: GREEN FLASH PROJECT
The Challenge of Energy-Efficient HPC
The electrical power demands of ultrascale computers threaten to limit the future growth of computational science. The Green Flash project is intended to dramatically accelerate the development cycle for exascale systems while decreasing the power requirements.
58
EDITORIAL: PROF. RICK STEVENS
Advancing Green Energy Technology
Prof. Rick Stevens of the SciDAC Review Editorial Board contends that computational modeling and simulation are critical to the future of energy technology.
60
BACK COVER
Photos and visualizations from the SciDAC 2009 conference.