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

Janos G. Angyan·Iann C. Gerber·Andreas Savin·Julien Toulouse
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Abstract

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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Janos G. Angyan, Iann C. Gerber, Andreas Savin, Julien Toulouse. 2005-05-04. Van der Waals forces in density functional theory: perturbational long-range electron interaction corrections. https://doi.org/10.1103/physreva.72.012510

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