English

Hartree potential dependent exchange functional

Other Condensed Matter 2016-09-04 v1 Chemical Physics

Abstract

We introduce a novel non-local ingredient for the construction of exchange density functionals: the reduced Hartree parameter, which is invariant under the uniform scaling of the density and represents the exact exchange enhancement factor for one- and two-electron systems. The reduced Hartree parameter is used together with the conventional meta-generalized gradient approximation (meta-GGA) semilocal ingredients (i.e. the electron density, its gradient and the kinetic energy density) to construct a new generation exchange functional, termed u-meta-GGA. This u-meta-GGA functional is exact for {the exchange of} any one- and two-electron systems, is size-consistent and non-empirical, satisfies the uniform density scaling relation, and recovers the modified gradient expansion derived from the semiclassical atom theory. For atoms, ions, jellium spheres, and molecules, it shows a good accuracy, being often better than meta-GGA exchange functionals. Our construction validates the use of the reduced Hartree ingredient in exchange-correlation functional development, opening the way to an additional rung in the Jacob's ladder classification of non-empirical density functionals.

Keywords

Cite

@article{arxiv.1608.08809,
  title  = {Hartree potential dependent exchange functional},
  author = {L. A. Constantin and E. Fabiano and F. Della Sala},
  journal= {arXiv preprint arXiv:1608.08809},
  year   = {2016}
}

Comments

14 pages, 9 figures

R2 v1 2026-06-22T15:36:26.047Z