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

By J. Ángyán, I. Gerber, Andreas Savin, Julien Toulouse. 2005

259 citations recorded by the source corpus.

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, such as rare gas dimers.

Subfields: Atomic and Molecular Physics, and Optics

View Paper: https://www.semanticscholar.org/paper/1df108c4d8d106229cbdc71c6ca3a16ad92142e8

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In Atomic and Molecular Physics, and Optics

1. Stephan Kümmel
2. Leeor Kronik
3. J. Kolorenč
4. Lubos Mitas

Citations in the corpus

• Orbital-dependent density functionals: Theory and applications (2008, background): “Such functionals have been interpreted as generalized hybrid functionals Ángyán et al., 2005; Gerber and Ángyán, 2005 .”