CREATING KNOWLEDGE FROM COMPUTED DATA FOR THE DESIGN OF MATERIALS

Materials Design

Situation in 2002

A solid theorical basis for computational materials science is in place: Density Functional Theory (DFT)

The computational methodology has reached maturity in terms of generality, robustness, and speed: VASP code

The tools are integrated and easy to use: MedeA

Computations have become a reliable source of data: computations augment experimental databases

Computational science continues to benefit from the dramatic progress in computer technology: Moore’s law continues to hold