Density Functional Theory Based on the Electron Distribution on the Energy Coordinate
arXiv:1601.06553 · doi:10.1088/1361-6455/aaaa0d
Abstract
We introduced a new electron density n(ε) by projecting the spatial electron density n(r) onto the energy coordinate ε defined with the external potential υ(r) of interest. Then, a density functional theory (DFT) was formulated, where n(ε) serves as a fundamental variable for the electronic energy. It was demonstrated that the Kohn-Sham equation can also be adapted to the DFT that employs the density n(ε) as an argument to the exchange energy functional. An important attribute of the energy density is that it involves the spatially non-local population of the spin-adapted density n(r) at the bond dissociation. By taking advantage of this property we developed a prototype of the static correlation functional employing no empirical parameters, which realized a reasonable dissociation curve for H2 molecule.