Orbital-Free Density Functional Theory: Linear Scaling Methods for Kinetic Potentials, and Applications to Solid Al and S

Abstract

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.

Submitted to Chemical Physics Letters

References in corpus (4)

• Dynamical properties of liquid Al near melting. An orbital-free molecular dynamics study
• Orbital-Free Density Functional Theory: Kinetic Potentials and Ab-Initio Local Pseudopotentials
• Kinetic energy density functionals for non-periodic systems
• Different thermodynamic pathways to the solvation free energy of a spherical cavity in a hard sphere fluid

Cited by in corpus (3)

• Machine learning of kinetic energy densities with target and feature averaging: better results with fewer training data
• A machine-learned kinetic energy model for light weight metals and compounds of group III-V elements
• Machine learning-guided construction of an analytic kinetic energy functional for orbital free density functional theory