Orbital-free density functional theory: Linear scaling methods for kinetic potentials, and applications to solid Al and Si

In orbital-free density functional theory the kinetic potential (KP), the functional derivative of the kinetic energy density functional, appears in the Euler equation for the electron density and may be more amenable to simple approximations. We study properties of two solid-state systems, Al and Si, using two nonlocal KPs that gave good results for atoms. Very accurate results are found for Al, but results for Si are much less satisfactory, illustrating the general need for a better treatment of extended covalent systems. A different integration pathway in the KP formalism may prove useful in attacking this fundamental problem.

Graphical abstractLinear response based weight function used in the HQ and LQ kinetic potentials. See Eqs. (6) and (8).Download full-size image