Functional constructions with specified functional derivatives

Self-consistent assessment of Englert-Schwinger model on atomic properties

“…Theoretically, using a simpler density expression is also a viable option, which is only the first two terms of (8). For our benchmarking, we use only the aforementioned density, but later we discuss the self-consistent accuracy of the simpler density.…”

“…Table II. Krypton Z = 36 with different exchange potentials with full density expression (8). Classical radius is defined by V (r classical ) + ζ = 0.…”

“…As mentioned earlier, it is not necessary to calculate the density with the full expression (8) to get the same semiclassical accuracy. Only the first line of (8) is necessary, as Englert argued 16 .…”

“…Much of the work is focused especially on the Pauli potentials' role and especially in atoms 5,7,8 . The potential variable has even been combined with machine learning 9 , which also has had some applications for the search of kinetic energy functionals 10,11 .…”

About the difference between density functionals defined by energy criterion and density functionals defined by density criterion: Exchange functionals

“…Therefore, Slater potentials are exact exchange potentials yielding HF electron density when the kinetic energy operator is equally expressed as a local operator. Such a local treatment of the kinetic energy is, for example, realized in orbital‐free density functional calculations …”