Predicting new solids and their properties

Abstract

It is now possible to predict properties of materials using quantum theory and minimal information about the constituent atoms of a solid. Accurate calculations explaining and, in some cases, predicting electronic, structural, vibrational, and even superconducting properties of solids have been performed. Here we provide an overview of this area with emphasis on the predictive capacity of the approach. A few of the applications which will be highlighted include the analysis of high-pressure structures of solid, compounds having very low compressibilities, and metallic hydrogen.