Derivation of the Supermolecular Interaction Energy from the Monomer Densities in the Density Functional Theory

Details Derivation of the Supermolecular Interaction Energy from the Monomer Densities in the Density Functional Theory Derivation of the Supermolecular Interaction Energy from the Monomer Densities in the Density Functional Theory

2009-08-06

arxiv.org/abs/0908.0798v2

Chem. Phys. Lett. 486, 160 (2010)

Physics

Chemical Physics

6 pages, 1 figure, REVTeX4

Scientific paper

10.1016/j.cplett.2009.12.083

The density functional theory (DFT) interaction energy of a dimer is rigorously derived from the monomer densities. To this end, the supermolecular energy bifunctional is formulated in terms of mutually orthogonal sets of orbitals of the constituent monomers. The orthogonality condition is preserved in the solution of the Kohn-Sham equations through the Pauli blockade method. Numerical implementation of the method provides interaction energies which agree with those obtained from standard supermolecular calculations within less than 0.1% error for three example functionals: Slater-Dirac, PBE0 and B3LYP, and for two model van der Waals dimers: Ne2 and (C2H4)2, and two model H-bond complexes: (HF)2 and (NH3)2.

Affiliated with

Also associated with

No associations

Rating

Derivation of the Supermolecular Interaction Energy from the Monomer Densities in the 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 Derivation of the Supermolecular Interaction Energy from the Monomer Densities in the Density Functional Theory, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Derivation of the Supermolecular Interaction Energy from the Monomer Densities in the Density Functional Theory will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-705639