Density functional theory: An introduction Academic Article uri icon


  • Density functional theory (DFT) is one of the most widely used methods for ab initio calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often considered too lengthy to be included in various curricula. An alternative introduction to DFT is presented here, drawing on ideas which are well-known from thermodynamics, especially the idea of switching between different independent variables. The central theme of DFT, ie, the notion that it is possible and beneficial to replace the dependence on the external potential v (r) by a dependence on the density distribution n (r), is presented as a straightforward generalization of the familiar Legendre transform from the chemical potential μ to the number of particles N. This approach is used here to introduce the Hohenberg–Kohn energy functional and to …

publication date

  • January 1, 2000