Computational methods are becoming increasingly important in all areas of science and engineering. Materials Science and Engineering applications range from the theoretical prediction of the electronic and structural properties of materials to chemical kinetics and equilibria, or modeling the chemical kinetics and equilibria in a materials processing operation.
Recent advances in computational techniques offer truly remarkable insight into materials behaviors, particularly at the nanoscale. Under favorable circumstances, it is now possible to predict in exquisite detail the structural properties of materials at the nanoscale (one nanometer = 1 billionth of a meter) by merely solving Schrodinger’s famous equation. For example, we can predict the positions of atoms within defects to better than 0.01 nanometers.