Computational design of two‐dimensional topological materials

The progress in science and technology is largely boosted by the continuous discovery of new materials. In recent years, the state‐of‐art first‐principles computational approach has emerged as a vital tool to enable materials discovery by designing a priori unknown materials as well as unknown properties of existing materials that are subsequently confirmed by experiments. One notable example is the rapid development of the field of topological materials, where new candidates of topological materials are often predicted and/or designed before experimental synthesis and characterization. Topological phases of condensed mater not only represent a significant advance in the fundamental understanding of material properties but also hold promising applications in quantum computing and spintronics. In this article, we will give an overview of recent progress in computational design of two‐dimensional topological materials and an outlook of possible future research directions. WIREs Comput Mol Sci 2017, 7:e1304. doi: 10.1002/wcms.1304 This article is categorized under: Electronic Structure Theory > Density Functional Theory Schematic Illustration of design principles for topological materials in terms of lattice symmetry, spin‐orbit coupling and atomic orbital.