Computational and Information Sciences Directorate Research Areas

Computational Materials Modeling and Sciences

Advisor: P. Chung

Key words: computational science, physical chemistry, material science, solid state physics, materials modeling, numerical and computational methods, statistical mechanics, parallel computing

Many opportunities exist in newly emerging areas of modeling research stemming from the growing need to create new technology. First is the promise of new scientific discoveries through computational modeling based on rigorous scientific, mathematical and engineering principles. Secondly is the development of the novel computational modeling tools used in these endeavors.

Under the perpetual drivers requiring "cheaper, lighter and faster" technologies, accurate control and understanding of the physical parameter space is critical. An example is the growing developments in multi-scale modeling methods where the goal is effectively to reduce the number of adjustable material parameters by replacing them with theoretically robust first-principles concepts. This simultaneously addresses the physical implication that processes and mechanisms at smaller scales govern the phenomena observed at laboratory scales (the scale-up effect) and helps establish stronger understanding of the fundamental mechanisms and processes.

Through theoretical and computational developments that are multidisciplinary in approach, we continue to create and use new computational tools to solve problems that were untenable just a decade ago. Whether from quantum-to-classical or atomistic-to-continuum, numerous programs are underway with out-pacing needs to develop and implement new computational tools.