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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.


Computer Focuses on Irregular Applications—with a Little Help from PNNL

The August 2015 issue of Computer, focused on “Irregular Applications,” owes its editorial direction to two guest editors: Antonino Tumeo, of ACMD Division’s HPC group, and John Feo, who recently rejoined PNNL as the new co-director of the Northwest Institute for Advanced Computing. In the issue, Tumeo and Feo take a holistic look at irregular behaviors in computing systems at all layers of the software and hardware stack. They also provided the magazine’s introduction and selected the featured articles, including one co-authored by Mahantesh Halappanavar, from ACMD Division’s Data Sciences group.

Keeping it All Together

To prevent metal alloy failures, it helps to understand the atomic-level kinetics and mechanisms causing intergranular—between the grains—oxidation that can lead to material fatigue and cracking. In work examining intergranular attack of alloys under hydrothermal conditions, PNNL scientists from ACMD Division’s Computational Mathematics group, Physical Sciences Division, and Energy and Environment Directorate developed a mathematical model that directly compares with experimental data in predicting how fast oxygen penetrates binary alloys and the resulting element depletion that can initiate material failures. The insights into oxidation mechanisms at the atomic level revealed by their work provide a new perspective on ways to improve materials durability.

PNNL Proves How 'HPC Transforms'

With four total papers accepted for Supercomputing 2015, including two nominees for Best Student Paper award, members of ACMD Division’s High Performance Computing group continue to expand their collaborations and build on previous successes at the highly competitive international conference. Notably, the four papers were selected for presentation at SC15 in different topical categories, spanning algorithms, applications, architectures, programming, and performance.

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.

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