English

Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density

Chemical Physics 2019-03-27 v1 Computational Physics

Abstract

We introduce an approximation to the short-range correlation energy functional with multide-terminantal reference involved in a variant of range-separated density-functional theory. This approximation is a local functional of the density, the density gradient, and the on-top pair density, which locally interpolates between the standard Perdew-Burke-Ernzerhof correlation functional at vanishing range-separation parameter and the known exact asymptotic expansion at large range-separation parameter. When combined with (selected) configuration-interaction calculations for the long-range wave function, this approximation gives accurate dissociation energy curves of the H2, Li2, and Be2 molecules, and thus appears as a promising way to accurately account for static correlation in range-separated density-functional theory.

Keywords

Cite

@article{arxiv.1901.08321,
  title  = {Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density},
  author = {Anthony Ferté and Emmanuel Giner and Julien Toulouse},
  journal= {arXiv preprint arXiv:1901.08321},
  year   = {2019}
}

Comments

The Journal of Chemical Physics, In press

R2 v1 2026-06-23T07:20:52.489Z