PNNL conducts research and applies high-performance computing to solve compelling, extreme-scale scientific problems by connecting applied mathematics and computer science with scientific disciplines. Our research and computational tools contribute to many domains including computational chemistry, computational materials science, high energy physics, computational engineering, computational biology, and subsurface science.
Employing multidisciplinary domain teams which include computer scientists and applied mathematicians is an elementary part of our research process. Scientists at PNNL used this approach to develop NWChem, a software tool that allows users to study large scientific computational chemistry problems using parallel computing resources. This molecular modeling capability is an open-source tool now used globally by chemists, private firms, and a wide range of research institutions. The same co-design-based approach is being tapped to develop advanced computational models for power grids, high energy physics, materials science, and more.
PNNL-developed software codes are also used on DOE’s leadership computing facility systems and at the National Energy Research Scientific Computing Center—some of the largest computers in the world. By maintaining strong capabilities, we are also addressing a wide range of the U.S. Department of Energy’s research challenges in microbiology, soil science, climate sciences, materials, renewable energy, and nuclear nonproliferation.
This capability applies support from PNNL’s applied mathematics and advanced computer science, visualization, and data science core areas. We receive support from the Office of Science (Advanced Scientific Computing Research, Basic Energy Sciences, Biological and Environmental Research), Office of Environmental Management, and Office of Energy Efficiency and Renewable Energy.