Molecular Binding Energies from Partition Density Functional Theory

TL;DR

This paper demonstrates that Partition Density Functional Theory can accurately reproduce molecular binding energies and curves, providing insights into the partition potentials and energies that are close to actual values.

Contribution

It introduces the use of Partition Density Functional Theory for calculating molecular binding energies, showing it matches standard Kohn-Sham results for diatomic molecules.

Findings

Partition energies are qualitatively similar to actual binding energies.

Partition potentials exhibit characteristic qualitative features.

Partition DFT reproduces binding curves accurately.

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.