Frank Discussion of the Status of Ground-state Orbital-free DFT

Abstract

F.E. Harris has been a significant partner in our work on orbital-free density functional approximations for use in ab initio molecular dynamics. Here we mention briefly the essential progress on single-point functionals since our original paper (2006). Then we focus on the advantages and limitations of generalized gradient approximation (GGA) non-interacting kinetic-energy functionals. We reconsider the constraints provided by near-origin conditions in atomic-like systems and their relationship to regularized versus physical external potentials. Then we seek the best empirical GGA for the non-interacting KE for a modest-sized set of molecules with a well-defined near-origin behavior of their densities. The search is motivated by a desire for insight into GGA limitations and for a target for constraint-based development.

References in corpus (3)

• Orbital-Free Density Functional Theory Implementation with the Projector Augmented-Wave Method
• Finite-temperature orbital-free DFT molecular dynamics: coupling Profess and Quantum Espresso
• Improved analytical representation of combinations of Fermi-Dirac integrals for finite-temperature density functional calculations

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• Stochastic Density Functional Theory at Finite Temperatures
• Kinetic energy densities based on the fourth order gradient expansion: performance in different classes of materials and improvement via machine learning
• Non-local kinetic energy functional from the Jellium-with-gap model: applications to Orbital-Free Density Functional Theory
• Jellium-with-gap model applied to semilocal kinetic functionals
• Visualization and analysis of the Kohn-Sham kinetic energy density and its orbital-free description in molecules
• Orbital-free approximations to the kinetic-energy density in exchange-correlation MGGA functionals: tests on solids
• Seven Useful Questions in Density Functional Theory
• Non-additive Non-interacting Kinetic Energy of Rare Gas Dimers
• Exact kinetic energy functional for general many-electron systems