Today's scientific progress would be unthinkable without theoretical and computational assistance. This holds true also for the solid-state sciences - which are without doubt a fundamental part of modern inorganic chemistry. This chapter is concerned mainly with first principles or ab initio quantum-chemical methods; the fundamental goal of solving Schrödinger's equation does not change upon going to extended systems, but there are some very important new ideas to consider. First, we describe these essential concepts; however, we do not, nor attempt to, provide an exhaustive overview of electronic-structure theory. Subsequently, we deal with simplifications, which are necessary to make quantum-chemical computations tractable and which possess special importance in the solid state. Simplifying 'well' is thus a vital part of any theorist's work. Finally, we describe applications - how chemists 'see' bonds in complicated structures, and how the computational toolkit may complement and enhance chemical concepts. They illustrate our most important message: how beautifully rock-solid theories and chemists' ingenious models blend in the solid state. © 2013 Elsevier Ltd. All rights reserved.
Materials by design for sustainable solutions in the energy, medical, transport, and engineering sectors
