First-principles calculation of crystalline materials genome: a preliminary study

The US President Obama launched the Materials Genome Initiative on June 24, 2011, aimed at speeding up the pace of discovering, developing, manufacturing, and deploying advanced materials by at least twice as fast as is possible at present, at a fraction of the cost with the help of existing advanced computer technology. According to the authors' understanding to the event, this article will first give a brief discussion on the origin of material genome, its scientific implication, research significance, and the far-reaching influence of materials genome study to the developments of materials science and human society. Then, the subsequent contents will introduce the research progresses of the related works carried out by the authors' research group over the last decade, on the first-principles studies of crystalline materials genome. The highlights are focused on the method implementations for configuration optimization of lattice structure, first-principles calculations of various physical parameters on elastic, electronic, dielectric, and thermodynamic properties, and simulations of phase transition and particle transport in solids. The technical details for extending these methods to low-dimensional crystalline materials are also discussed. The article concludes with an outlook on the prospect of materials genome research.