Computer-aided materials design - status and perspectives of atomistic approaches

Abstract

At present, there are three major levels of theory for atomistic simulations of materials, first-principles quantum mechanics, semi-empirical quantum mechanics, and quasi-classical methods such as force field approaches. Density functional theory has become the prominent first-principles approach for detailed atomistic investigations of materials. Accurate predictions of geometric structures and total energies for systems up to about 100 atoms have become the corner stone for the success of this approach. The major challenge is now the simulation of dynamical phenomena on the quantum level over time intervals long enough to provide statistically meaningful results. The integration of different levels of theory into one framework, connections with databases, and advanced graphical user interfaces can be expected to make computer simulations a powerful tool for the materials scientist and engineer.