van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections - Sorbonne Université Access content directly
Journal Articles Physical Review A : Atomic, molecular, and optical physics [1990-2015] Year : 2005

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

Abstract

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.
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Dates and versions

hal-00981837 , version 1 (22-04-2014)

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János G. Angyán, I.C. Gerber, Andreas Savin, Julien Toulouse. van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections. Physical Review A : Atomic, molecular, and optical physics [1990-2015], 2005, 72, pp.012510. ⟨10.1103/PhysRevA.72.012510⟩. ⟨hal-00981837⟩
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