Ab-initio methods applied to structure optimization and microscopic modelling

Abstract

Having discussed the technical and conceptional aspects of ab initio methods, we now show how to do computational materials science based on such methods. The following Sections will be devoted to the study of energy hypersurfaces, interatomic forces and various techniques to step over these energy hypersurfaces.We will also explain how to carry out elementary, but indispensable theoretical tasks of modern materials sciences like the prediction of novelmaterials, or the deciphering of chemical reaction schemes and finally describe microscopic modeling based on suitable model Hamiltonians. © Springer-Verlag Berlin Heidelberg 2008.