Atomistic modeling by density functional theory of two-dimensional materials

Abstract The density functional theory (DFT) is one of the major advances in quantum theory that helps obtaining the structure, energies, and properties of materials, molecules, and nanosystems. Various potentials and theoretical methods under the name of DFT have been developed since the origin of papers back to 50 years ago by Hohenberg, Kohn, and Sham. In particular, the blooming of DFT applications in chemistry and materials since 1990 is related to breakthrough in new potentials. Recently, new forms of materials such as quantum dots, quantum wires, and two-dimensional materials come into our scope; therefore DFT evolves. This chapter reviews the theoretical background and development of DFT in the early years and recent advances.