Functional relations for the density functional exchange and correlation functionals connecting functionals at three densities

Abstract

It is shown that the DFT exchange and correlation functionals satisfy an expression that couples exchange and correlation functionals and functional derivatives evaluated at three different densities and for two particle numbers. This equation can be used as a stringent test to check the internal self-consistency of approximations to the exchange and correlation functionals.

5 pages

References in corpus (3)

• Assessing the Performance of Recent Density Functionals for Bulk Solids
• Energy surface, chemical potentials, Kohn-Sham energies in spin-polarized density functional theory
• Study of the discontinuity of the exchange-correlation potential in an exactly soluble case

Cited by in corpus (1)

• Variational solution of congruent transformed Hamiltonian for many-electron systems using full configuration interaction calculation