Scaling analysis of a physics-guided kinetic energy density expansion

An approach guided by physical consistency in determining the general forms of D-dimensional kinetic energy density functionals (KEDF) has been demonstrated previously, producing an expansion which contains the majority of the known one-point KEDF forms. It is known that any noninteracting KEDF shall necessarily have a homogeneity degree of 2 in coordinate scaling. This paper demonstrates that this condition is already satisfied in the general expansion despite not being conceived with the scaling as a constraint.

Relativistic density-functional theory based on effective quantum electrodynamics

A relativistic density-functional theory based on a Fock-space effective quantum-electrodynamics (QED) Hamiltonian using the Coulomb or Coulomb-Breit two-particle interaction is developed. This effective QED theory properly includes the effects of vacuum polarization through the creation of electron-positron pairs but does not include explicitly the photon degrees of freedom. It is thus a more tractable alternative to full QED for atomic and molecular calculations. Using the constrained-search formalism, a Kohn-Sham scheme is formulated in a quite similar way to non-relativistic density-functional theory, and some exact properties of the involved density functionals are studied, namely charge-conjugation symmetry and uniform coordinate scaling. The usual no-pair Kohn-Sham scheme is obtained as a well-defined approximation to this relativistic density-functional theory.

Coordinate Scaling in Time-Independent Excited-State Density Functional Theory for Coulomb Systems

A time-independent density functional theory for excited states of Coulomb systems has recently been proposed in a series of papers. It has been revealed that the Coulomb density determines not only its Hamiltonian, but the degree of excitation as well. A universal functional valid for any excited state has been constructed. The excited-state Kohn–Sham equations bear resemblance to those of the ground-state theory. In this paper, it is studied how the excited-state functionals behave under coordinate scaling. A few relations for the scaled exchange, correlation, exchange-correlation, and kinetic functionals are presented. These relations are expected to be advantageous for designing approximate functionals.

Out of one, many — Using moment expansions of the virial relation to deduce universal density functionals from a single system

Moment expansions for density functionals are revisited. This allows for a simple proof of the equivalence between the integrodifferential virial relation and the coordinate-scaling equation. The virial relation is then used to show how, starting from an exact and explicit form of a functional for one system, one may deduce the exact functional for other systems with the same number of electrons.