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mathematical sciences, Computational Sciences & Mathematics

With multidisciplinary expertise spanning technical pillars of high-performance computing, data science, and computational mathematics, we work toward building computational capabilities that position PNNL as a computing powerhouse. We also focus on enhancing the Science of Computing to achieve high-performance, power-efficient, and reliable computing at extreme scales for a spectrum of scientific endeavors that address significant problems of national interest, especially among PNNL’s core pursuits—energy, the environment, national security, and fundamental science.

The Reality of Problem Solving

Today, numerical models routinely simulate physical system behaviors in scientific domains—many within DOE’s critical mission areas. However, because of incomplete knowledge about the systems being simulated, parametric uncertainty often arises, resulting in models that deviate from reality. To remedy this, PNNL’s Weixuan Li and Guang Lin from Purdue University have proposed an adaptive importance sampling algorithm that alleviates the burden caused by computationally demanding models. Using test cases, they demonstrated that the algorithm can effectively infer model parameters from any direct/indirect measurement data through uncertainty quantification, improving model accuracy and enhancing computational efficiency.

Thom Dunning Elected New Member of International Academy of Quantum Molecular Science

Battelle Fellow Dr. Thom Dunning, currently co-director of the Northwest Institute for Advanced Computing, a collaborative research center between Pacific Northwest National Laboratory and the University of Washington, recently was elected as one of six new members to the International Academy of Quantum Molecular Science. The appointment was acknowledged during the IAQMS annual meeting held earlier this month in Beijing.

A Collection of Quality HPC Research at IEEE Cluster 2015

Scientists from PNNL’s Advanced Computing, Mathematics, and Data Division, along with their collaborators, will put their expertise involving cluster computing on display as they showcase new tools and solutions for managing, monitoring, and scaling high-performance computing clusters during this year’s IEEE Cluster 2015 conference being held September 8-11, 2015 in Chicago. Their collective works include three full papers and one short paper out of only 68 total accepted for the conference and will be showcased during the technical program.


Kleese van Dam Part of Advanced Scientific Computing Subcommittee's OSTI Review

Last month, members of the Advanced Scientific Computing Advisory Committee Scientific and Technical Information (ASCAC-STI) subcommittee, including Kerstin Kleese van Dam, PNNL’s Data Services Team Lead (ACMD Division), visited the Office of Scientific and Technical Information, known as OSTI, in Oak Ridge, Tenn. In direct response to a charge from DOE’s Office of Advanced Scientific Computing Research Associate Director Dr. Steve Binkley, the ASCAC-STI subcommittee was on hand to review and appraise the current methods OSTI uses to disseminate information broadly, as well as to evaluate OSTI’s future service plans.

Mapping the Materials Genome for Structural Materials

Xin Sun, Applied Computational Mathematics and Engineering Team Lead (ACMD Division) and a PNNL Laboratory Fellow, will attend this month’s US-Japan Materials Genome Workshop. The workshop is bringing together 30 distinguished materials researchers from the United States and Japan to discuss using predictive theory and modeling, along with machine learning, data mining, and rapid-acquisition of experimental data, and their impacts on structural materials development and applications. The invitation-only Materials Genome Workshop will be held June 23-24, 2015 in Tsukuba, a city long known as “the core for science research” in Japan.

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