Research Aims to Advance Development of Software for Exascale Computing
WASHINGTON, D.C. – Today, the U.S. Department of Energy (DOE) announced $21.6 million in funding for 10 research awards to develop advanced software for the design of new chemicals and chemical processes for energy production and a range of other potential applications.
“Advances in chemistry are absolutely critical to both the energy sector and U.S. industry as a whole,” said U.S. Secretary of Energy Rick Perry. “These projects will take advantage of U.S. leadership in high performance computing to provide powerful new tools to accelerate discovery in chemistry, helping to keep America on the cutting edge of vital industrial technologies.”
The current projects build on scientists’ growing capabilities to model chemical processes computationally, a product of advances both in chemical theory and in the power of today’s computers. Increasingly, such computational design based on computer modeling is beginning to supplant the traditional trial-and-error approach that has characterized much if not most discovery in the field of chemistry in years past.
A key aim of the current projects is to take fuller advantage of the nation’s most advanced computers, including so-called “petascale” machines currently deployed at DOE national laboratories—such as Summit at Oak Ridge National Laboratory, recently ranked fastest in the world—and the still faster “exascale” machines expected to be deployed beginning early in the next decade. Petascale machines are capable of at least one quadrillion (1015) calculations per second, while exascale machines, the first scheduled for deployment at Argonne National Laboratory in 2021, will be capable of at least one quintillion (1018) calculations.
The software development efforts will be led by DOE’s Ames Laboratory in Ames, Iowa and nine universities. The software developed under these awards will be open source and available to the entire scientific and industrial communities.
The new software is expected to aid in the development of new catalysts, solvents, photo-sensitive materials, and a range of other molecules and chemical processes. Applications will cover areas such as fossil energy production, electrical energy storage, and solar cells, ultimately benefitting a wide range of technologies throughout the U.S. economy.
Projects were chosen by competitive peer review under a DOE Funding Opportunity Announcement, Computational Chemical Sciences Research sponsored by the Office of Basic Energy Sciences within the Department’s Office of Science.
Funding totals $21.6 million for projects lasting four years in duration. The full list of projects can be found HERE.