Harris functional
Encyclopedia
In computational condensed-matter physics, the Harris energy functional is a non-self-consistent approximation to Kohn-Sham density functional theory
. It gives the energy of a combined system as a function of the electronic densities of the isolated parts.
The energy of the Harris functional varies much less than the energy of the Kohn-Sham functional as the density
moves away from the converged density.
Therefore, for many systems the accuracy without the self-consistency may be sufficient. The Harris functional was
originally developed for such calculations rather than self-consistent convergence, although it can be applied in a
self-consistent manner in which the density is changed.
While the Kohn-Sham DFT energy is Variational method (never lower than the ground state energy), the Harris DFT energy was originally believed to be anti-variational (never higher than the ground state energy). This was however conclusively demonstrated to be incorrect.
Harris functional is used in
some codes, such as Fireball.
Density functional theory
Density functional theory is a quantum mechanical modelling method used in physics and chemistry to investigate the electronic structure of many-body systems, in particular atoms, molecules, and the condensed phases. With this theory, the properties of a many-electron system can be determined by...
. It gives the energy of a combined system as a function of the electronic densities of the isolated parts.
The energy of the Harris functional varies much less than the energy of the Kohn-Sham functional as the density
moves away from the converged density.
Therefore, for many systems the accuracy without the self-consistency may be sufficient. The Harris functional was
originally developed for such calculations rather than self-consistent convergence, although it can be applied in a
self-consistent manner in which the density is changed.
While the Kohn-Sham DFT energy is Variational method (never lower than the ground state energy), the Harris DFT energy was originally believed to be anti-variational (never higher than the ground state energy). This was however conclusively demonstrated to be incorrect.
Harris functional is used in
some codes, such as Fireball.