Our computational modeling program uses theoretical calculations to develop the scientific basis for exploring, selecting, and designing materials and for optimizing and predicting their material properties at various length scales ranging from atomic, molecular, and microscopic to macroscopic scales.
One area where computational material science is increasingly being applied is the field of nanomaterials. The emergence of nanotechnology has created a new class of materials with unique structures and properties that are not adequately addressed by existing theories. Because of the small size, ab initio methods — also known as first-principles methods because they rely on basic and established laws of nature — and molecular dynamics codes are required to predict or simulate the properties of nano-scaled materials. In first-principles methods, material structures and properties are predicted on the basis of electronic bonding and quantum mechanics computations with limited use of empirical data.