Theoretical Materials Science: Tracing the Electronic Origins of Materials Behavior

The primary goal of a materials scientist is a predictive understanding of materials properties and that requires a clear picture of the role played by electrons in determining the materials' behavior. Only then can one hope to design and build new materials with desired physical, chemical and engineering characteristics. Research is carried out on the basis of quantum mechanics, through solution of the so-called single-particle Schrödinger equation that describes the behavior of electrons ...