Solid-state quantum chemistry and materials science: Solid compounds of the d and f elements

Abstract

Solid-state quantum chemistry is developing very rapidly, particularly the materials science applications. It has ceased to be a purely descriptive science that interprets measurements, which of itself is important, and instead is increasingly acquiring a forecasting capacity and enables one to simulate compounds and their properties at the electronic level. The examples considered here are intended to show that even at this stage, the theory can give the search for new materials a more purposive character and define likely research lines.