Van der Waals forces in density functional theory: perturbational long-range electron interaction corrections
Materials Science
2009-11-11 v2
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.
Keywords
Cite
@article{arxiv.cond-mat/0505062,
title = {Van der Waals forces in density functional theory: perturbational long-range electron interaction corrections},
author = {Janos G. Angyan and Iann C. Gerber and Andreas Savin and Julien Toulouse},
journal= {arXiv preprint arXiv:cond-mat/0505062},
year = {2009}
}
Comments
8 pages, 1 figure, submitted to Phys. Rev. A