Exact kinetic energy functional for general many-electron systems

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.

References in corpus (6)

• Orbital-Free Density Functional Theory Implementation with the Projector Augmented-Wave Method
• Semilocal Pauli-Gaussian Kinetic Functionals for Orbital-Free Density Functional Theory Calculations of Solids
• Nonlocal Kinetic Energy Functionals By Functional Integration
• Non-local kinetic energy functional from the Jellium-with-gap model: applications to Orbital-Free Density Functional Theory
• Spin in the extended electron model
• A two-density approach to the general many-body problem and a proof of principle for small atoms and molecules