Molecular Binding Energies from Partition Density Functional Theory

Details Molecular Binding Energies from Partition Density Functional Theory Molecular Binding Energies from Partition Density Functional Theory

2011-07-15

arxiv.org/abs/1107.3115v1

Physics

Condensed Matter

Other Condensed Matter

Scientific paper

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 ?nd 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.

Affiliated with

Also associated with

No associations

Rating

Molecular Binding Energies from Partition Density Functional Theory does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Molecular Binding Energies from Partition Density Functional Theory, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Molecular Binding Energies from Partition Density Functional Theory will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-226721