van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections

International audience ; Long-range exchange and correlation effects, responsible for the failure of currently used approximate density functionals in describing van derWaals forces, are taken into account explicitly after a separation of the electron-electron interaction in the Hamiltonian into short- and long-range components. We propose a "range-separated hybrid" functional based on a local density approximation for the short-range exchange-correlation energy, combined with a long-range exact exchange energy. Long-range correlation effects are added by a second-order perturbational treatment. The resulting scheme is general and is particularly well adapted to describe van der Waals complexes, such as rare gas dimers.