Exact Exchange-Correlation Functional for the Infinitely Stretched Hydrogen Molecule
Chemical Physics
2017-11-16 v1
Abstract
The exchange-correlation hole density of the infinitely stretched (dissociated) hydrogen molecule can be cast into a closed analytical form by using its exact wave function. This permits to obtain an explicit exchange-correlation energy functional of the electron density which allows for its functional derivation to yield the corresponding Kohh-Sham effective exchange-correlation potential. We have shown that this exchange-correlation functional is exact for the dissociated hydrogen molecule, yields its dissociation energy correctly, and its corresponding exchange-correlation potential has the correct asymptotic behavior.
Cite
@article{arxiv.1608.02553,
title = {Exact Exchange-Correlation Functional for the Infinitely Stretched Hydrogen Molecule},
author = {Eduard Matito and David Casanova and Xabier Lopez and Jesus M. Ugalde},
journal= {arXiv preprint arXiv:1608.02553},
year = {2017}
}
Comments
8 pages, 1 figure