Molecular Binding Energies from Partition Density Functional Theory
Other Condensed Matter
2016-11-25 v1
Abstract
Approximate molecular calculations via standard Kohn-Sham Density Functional Theory are exactly reproduced by performing self-consistent calculations on isolated fragments via Partition Density Functional Theory [Phys. Rev. A 82, 024501 (2010)]. We illustrate this with the binding curves of small diatomic molecules. We find that partition energies are in all cases qualitatively similar and numerically close to actual binding energies. We discuss qualitative features of the associated partition potentials.
Cite
@article{arxiv.1107.3115,
title = {Molecular Binding Energies from Partition Density Functional Theory},
author = {Jonathan Nafziger and Qin Wu and Adam Wasserman},
journal= {arXiv preprint arXiv:1107.3115},
year = {2016}
}