Published: July 7, 2015

    “Today’s most popular method for calculating the electronic structure of atoms, molecules, liquids, solids, and plasmas began as a bold hypothesis: The electron density distribution completely characterizes the ground state of a many-electron system.”

The article introduces the history of Density Functional Theory (DFT)—the Hohenberg–Kohn theorem and the Kohn–Sham equations, followed by the applications and developments in physics community as well as chemistry community. Our recent study titled “Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds” (Nature Chemistry 7, 308-316, 2015) is featured as the representative application of DFT in physics community.