Honor recognizes work on advanced chemical physics modeling and simulation

Tjerk Straatsma

OLCF Scientific Computing Group leader Tjerk Straatsma was recently elected a AAAS fellow in chemistry. Straatsma will be inducted in February at the AAAS Annual Meeting in Boston.

At its core, the aim of science is to explain and understand. Each year, the world’s largest multidisciplinary scientific society, the American Association for the Advancement of Science (AAAS), elects fellows who have made distinguished contributions to this goal throughout the course of their careers.

At the annual AAAS meeting in Boston this February, the US Department of Energy’s (DOE’s) Oak Ridge Leadership Computing Facility (OLCF), a DOE Office of Science User Facility located at Oak Ridge National Laboratory, will be represented among the latest crop of inductees.

Tjerk Straatsma, the OLCF’s Scientific Computing Group leader, has been elected an AAAS fellow in chemistry for his contributions to computational science, specifically for his work on advanced chemical physics modeling and simulation methods. To be elected, nominees must be sponsored by three current fellows and be approved by an eight-member steering group committee.

“It’s an honor to be recognized by a scientific society dedicated to representing the entire field of science like AAAS,” Straatsma said.

Straatsma came to the OLCF in 2013, bringing more than three decades of experience in developing computational techniques that help scientists better understand complex chemical and biomolecular systems. his duties as group leader include managing the Center for Accelerated Application Readiness (CAAR), an initiative to ready scientific codes for the OLCF’s next-generation supercomputer Summit. Additionally, Straatsma serves as Oak Ridge National Laboratory’s applications working group representative for the Institute for Accelerated Data Analytics and Computing, a collaboration between supercomputing centers in the United States, Japan, and Switzerland.

Before coming to Oak Ridge, Straatsma worked as a computational scientist at Pacific Northwest National Laboratory, helping to develop and maintain the widely used computational chemistry code NWChem. He continues to contribute to NWChem, one of the 13 CAAR codes selected for early development on Summit and a recent selection to be developed as part of DOE’s Exascale Computing Project.

In addition to application development, Straatsma contributed to improvements in computational methods and models. An example is the improved three-center SPC/E model for water—a major component of biological systems—during his time at the University of Groningen in the Netherlands. That research resulted in a paper that has received more than 5,000 citations, he said.

As an OLCF group leader, Straatsma uses his knowledge and experience to guide a team of about 25 staff and postdoctoral associates.

“I’ve done application and method development for a long time, and I have a good idea about what it takes to do it right,” he said. “As a group leader, this experience comes in handy when working to get the individuals on my team the resources they need to be successful.”

Oak Ridge National Laboratory is supported by the US Department of Energy’s Office of Science. The single largest supporter of basic research in the physical sciences in the United States, the Office of Science is working to address some of the most pressing challenges of our time. For more information, please visit science.energy.gov.