Computational performance and the availability of computational resources have grown in recent years at an enormous rate. Scientists and engineers have responded with the development of a rapidly expanding arsenal of new computational methods and widespread implementation of applications, focusing on the detailed study of materials behavior directly on the computer. The insight into the principles of materials behavior that follows from such computational studies provides an essential complement to laboratory observations. The computational results frequently can provide a rationalization for experimental data and can uniquely guide new experimental directions.
Correspondingly, this area of “Computational Materials” research comprises a major component of the Texas Materials Institute, including roughly 25% of the more than 100 UT faculty associated with the Institute. The research programs of these faculty members span a broad array of specializations, ranging from the atomic dynamics of individual molecules to the deformation and fracture of macroscopic objects. The focus area for each of these individuals is summarized below.