Van der Waals forces in density functional theory: perturbational long-range electron interaction corrections

Details Van der Waals forces in density functional theory: perturbational long-range electron interaction corrections Van der Waals forces in density functional theory: perturbational long-range electron interaction corrections

2005-05-03

arxiv.org/abs/cond-mat/0505062v2

Phys. Rev. A 72, 012510 (2005)

Physics

Condensed Matter

Materials Science

8 pages, 1 figure, submitted to Phys. Rev. A

Scientific paper

10.1103/PhysRevA.72.012510

Long-range exchange and correlation effects, responsible for the failure of currently used approximate density functionals in describing van der Waals 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, like rare gas dimers.

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