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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 114, 2016 - Issue 7-8: Special Issue in honour of Andreas Savin
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Development and Application of Electronic-Structure Methods

A charge granularity correction to electrostatic self-energies of planar charge distributionsFootnote1

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Pages 921-927 | Received 29 May 2015, Accepted 21 Oct 2015, Published online: 10 Dec 2015
 

ABSTRACT

The cohesive (or Madelung) energy Ecoh of N unit charges constitutes the charge granularity correction to the electrostatic self-energy of a continuous density ρ(r) that ensues at the N → ∞ limit. A rigorous upper bound to Ecoh is derived for charges in a planar arrangement. It is given by a functional dependent on the density itself and an auxiliary quantity that is a solution of an eikonal equation involving ρ(r). For densities constant along one direction or possessing radial symmetry, it reduces to an expression of the local-density type.

GRAPHICAL ABSTRACT

Acknowledgements

The authors acknowledge valuable comments from Prof. Paola Gori-Giorgi.

Disclosure statement

No potential conflict of interest was reported by the authors.

Notes

1 Dedicated to Professor Andreas Savin on the occasion of his 65th birthday.

Additional information

Funding

This work was supported by NCN (Poland) [grant number DEC-2012/07/B/ST4/00553].

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