Hohenberger, Kohn, and Sham introduce density functional theory (DFT), a method that greatly simplifies calculations of the properties of molecules and solids, yet still provides high accuracy. The method uses an approximate solution to the quantum-mechanical equations of many-electron systems. Verlet soon develops the classical counterpart of DFT, a numerical method of solving Newton’s equations that is later used in computer simulations. Carr and Parrinello unify DFT and Verlet’s approach in 1985.
What is DFT:
Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function, which in this case is the spatially dependent electron density. Hence the name density functional theory comes from the use of functionals of the electron density. DFT is among the most popular and versatile methods available in condensed-matter physics, computational physics, and computational chemistry.
About Walter Kohn, a very funny guy:
