Exact kinetic energy functional for general many-electron systems
Mesoscale and Nanoscale Physics
2020-01-06 v2 Materials Science
Abstract
The exact form of the kinetic energy functional has remained elusive in orbital-free models of density functional theory (DFT). This has been the main stumbling block for the development of a general-purpose framework on this basis. Here, we show that on the basis of a two-density model, which represents many-electron systems by mass density and spin density components, we can derive the exact form of such a functional. The exact functional is shown to contain previously suggested functionals to some extent, with the notable exception of the Thomas-Fermi kinetic energy functional.
Cite
@article{arxiv.1907.06433,
title = {Exact kinetic energy functional for general many-electron systems},
author = {Thomas Pope and Werner Hofer},
journal= {arXiv preprint arXiv:1907.06433},
year = {2020}
}