Center for Computational Materials

Research projects within the Center for Computational Materials (CCM) focus on quantum mechanical theory applied to materials. The application of quantum mechanics to materials is a relatively new and exciting field that combines a number of different disciplines. It is often asserted that the most vibrant and dynamic fields of science and engineering are characterized by a combination of traditional disciplines. Our research exemplifies this characterization by combining “physical science and computer science.” Materials science itself resides at the intersection of physics, chemistry and engineering, whereas computer science involves applied math and the transcription of physical problems to computational platforms.

Work at the Center is based on developing new science ideas and the algorithms for implementing these ideas. The grand challenge of our research program is to answer the following question: Can one predict and understand the structure and properties of materials solely from knowledge of the atomic constituents?

An affirmative answer to this question would permit one to design and understand materials without resort to experiment. This is particularly important for newly discovered materials such as carbon nanotubes, semiconductor or metal nanowires, nanoparticles and nanocrystals, organic semiconductors, new dielectrics, spintronic and photonic materials, just to name a few. These new materials have inspired research programs aimed at fabricating novel electronic and magnetic devices. Materials for these applications will involve phenomena and properties in new size regimes, e.g., the nanoscale, or combinations of matter, which previously have not been implemented for electronic or magnetic applications.

The physical basis for predicting properties of materials and answering our “grand challenge question” exists within the quantum mechanical theory of matter. An implementation of quantum theory would in principle allow one to predict properties from knowledge of the atomic constituents. The chief impediment to a successful implementation of quantum theory is the difficulty involved in a direct solution of the Schrödinger equation. The equation is computationally intensive and involves numerous electronic and nuclear degrees of freedom for all but the simplest systems, e.g., a small molecule or a few-electron atom. The Center employs the study of algorithms targeted at solving the quantum problem using the extensive computational facilities available to us.