Computational Materials and Chemical Sciences (CMS/CCS)

Discovery of new materials with novel properties and accurate lifetime predictions and new chemical processes enabling unparalleled control of chemical transformations and transport are crucial to U.S. competitiveness and national security, especially for energy generation, transportation, electronics, and information technology. Recent advances in synthesis, processing, and characterization, combined with concurrent advances in computational science—enabled by high performance computing capabilities—have opened an unprecedented opportunity to design new materials and chemical processes with specific properties.

Computational Materials Sciences (CMS) supports integrated theory-computation-experimental teams to perform the basic research required to deliver open-source community codes and the associated experimental and theoretical databases for predictive design of functional materials using current leadership class computers and exascale platforms. Research focuses on functional materials design for energy conversion, computational design of correlated materials, computational synthesis of layered materials, accurate determination of electronic, magnetic, and strain properties in functional materials, and excited-state phenomena in energy-related materials.

Computational Chemical Sciences (CCS) supports integrated, multidisciplinary teams to perform basic research to develop validated, public-access codes and databases that design chemical processes and assemblies, including codes that take full advantage of the future generation of exascale leadership computing capabilities. Research focuses on software for chemical transformation and separation, photocatalytic and field-driven chemistry and transport, and transition-metal molecules for chemical control and quantum synthesis.

Both programs support development of new ab initio theory, mining the data from both experimental and theoretical databases, and experimental validation of the codes. This research will result in publicly accessible databases of experimental/computational data and open source, robust, validated, user friendly software that captures the essential physics and chemistry of relevant materials and chemical systems. The ultimate goal is use of these codes/data by the broader research community and industry, and to position the U.S. to take advantage of today’s petascale and exascale leadership class computers.

More information about CMS here.

More information about CCS here.