Progress in the discovery of new materials has been accelerated by the development of
reliable quantum-mechanical approaches to crystal structure prediction. The properties of a …

Atomic‐scale modeling and understanding of materials have made remarkable progress,
but they are still fundamentally limited by the large computational cost of explicit electronic …

We present new developments of the evolutionary algorithm USPEX for crystal structure
prediction and its adaptation to cluster structure prediction. We show how to generate …

Hardness can be defined microscopically as the combined resistance of chemical bonds in
a material to indentation. The current review presents three most popular microscopic …

We have developed a method for prediction of the hardest crystal structures in a given
chemical system. It is based on the evolutionary algorithm USPEX (Universal Structure …

The energy landscape of carbon is exceedingly complex, hosting diverse and important
metastable phases, including diamond, fullerenes, nanotubes, and graphene. Searching for …

Wide-bandgap semiconductors possess much larger energy bandgaps in comparison to
traditional semiconductors such as silicon, rendering them very promising for applications in …

Group 14 elements (C, Si, and Ge) exist as various stable and metastable allotropes, some
of which have been widely applied in industry. The discovery of new allotropes of these …

The nature and extent of Earth's deep carbon cycle remains uncertain. This chapter
considers high-pressure carbon-bearing minerals, including those of Earth's mantle and …

A method is introduced to stochastically generate crystal structures with defined structural
characteristics. Reasonable quotient graphs for symmetric crystals are constructed using a …