Single-point kinetic energy density functionals: A pointwise kinetic energy density analysis and numerical convergence investigation

Comment on “Single-point kinetic energy density functionals: A pointwise kinetic energy density analysis and numerical convergence investigation”

We suggest a more nuanced view of the merit and utility of generalized gradient approximations (GGAs) for the noninteracting kinetic energy (KE) than the critique of Xia and Carter (XC) [Phys. Rev. B 91, 045124 (2015)]. Specifically, the multiple valuedness of the Pauli term enhancement factor (denoted G[n] by XC) with respect to the inhomogeneity variable s can be excluded by enforcement of a ...

Properties of constraint-based single-point approximate kinetic energy functionals

V. V. Karasiev,1,2,* R. S. Jones,3 S. B. Trickey,2,† and Frank E. Harris2,4 1Centro de Química, Instituto Venezolano de Investigaciones Científicas, Apartado 21827, Caracas 1020-A, Venezuela 2Quantum Theory Project, Departments of Physics and of Chemistry, University of Florida, Gainesville, Florida 32611, USA 3Department of Physics, Loyola College in Maryland, 4501 N. Charles Street, Baltimore...

Testing the kinetic energy functional : Kinetic energy density as a density functional

A new method for defining an energy density for the noninteracting kinetic energy of density functional theory is given. The resulting energy density is a density functional determined completely by the kinetic energy functional itself. Although this method is not constructive, it allows for a direct comparison between exact and approximate functionals pointwise in space. For simple systems, th...

Orbital-free kinetic-energy density functionals with a density-dependent kernel

We report linear-response kinetic-energy density functionals, which show significant improvement over the Wang-Teter, Perrot, Smargiassi-Madden, Wang-Govind-Carter functionals, yet still maintain O(N ln N) scaling. Numerical tests show that these functionals, which contain a double-density-dependent kernel, can reproduce the Kohn-Sham results almost exactly for several aluminum bulk phases. We ...

Kinetic - energy functionals studied by surface calculations