pith. sign in

arxiv: 1802.02144 · v2 · pith:3WVFDVWEnew · submitted 2018-02-06 · ⚛️ physics.chem-ph

Restoring size consistency of approximate functionals constructed from the adiabatic connection

classification ⚛️ physics.chem-ph
keywords functionalsinteractionadiabaticapproximateconnectionconsistencyenergiesmolecular
0
0 comments X
read the original abstract

Approximate exchange-correlation functionals built by modeling in a non-linear way the adiabatic connection (AC) integrand of density functional theory have many attractive features, being virtually parameters-free and satisfying different exact properties, but they also have a fundamental flaw: they violate the size-consistency condition, crucial to evaluate interaction energies of molecular systems. We show that size consistency in the AC-based functionals can be restored in a very simple way at no extra computational cost. Results on a large set of benchmark molecular interaction energies show that functionals based on the interaction strength interpolation approximations are significantly more accurate than the second-order perturbation theory.

This paper has not been read by Pith yet.

discussion (0)

Sign in with ORCID, Apple, or X to comment. Anyone can read and Pith papers without signing in.