Related papers: A local tensor that unifies kinetic energy density…
In approximate Kohn-Sham density-functional theory, self-interaction manifests itself as the dependence of the energy of an orbital on its fractional occupation. This unphysical behavior translates into qualitative and quantitative errors…
We propose exchanging the energy functionals in ground-state DFT with physically equivalent exact force expressions as a new promising route towards approximations to the exchange-correlation potential and energy. In analogy to the usual…
Finite temperature density functional theory requires representations for the internal energy, entropy, and free energy as functionals of the local density field. A central formal difficulty for an orbital-free representation is…
The scaling of neutral atoms to large $Z$, combining periodicity with a gradual trend to homogeneity, is a fundamental probe of density functional theory, one that has driven recent advances in understanding both the kinetic and…
Quantum rings can be characterized by a specific radius and ring width. For this rich class of physical systems, an accurate approximation for the exchange-hole potential and thus for the exchange energy is derived from first principles.…
We use a coarse-graining approach to prove that inter-scale transfer of kinetic energy in compressible turbulence is dominated by local interactions. Locality here means that interactions between disparate scales decay at least as fast as a…
We investigate the particle and kinetic-energy densities for $N$ non-interacting fermions confined in a local potential. Using Gutzwiller's semi-classical Green function, we describe the oscillating parts of the densities in terms of closed…
We compute the expectation value of the energy-momentum tensor of a real scalar field in an approximation which accounts for spacetime gradients of the hydrodynamical variables in local thermodynamical equilibrium. We show that the…
Density functional theory has been an essential analysis tool for both theoretical and experimental chemists since accurate hybrid functionals were developed. Here we propose a local hybrid method derived from the optimized effective…
Spin-orbit coupling induces a current density in the ground state, which consequently requires a generalization for meta-generalized gradient approximations. That is, the exchange-correlation energy has to be constructed as an explicit…
Vacuum expectation values of the energy-momentum tensor for a conformally coupled scalar field is investigated in de Sitter (dS) spacetime in presence of a curved brane on which the field obeys the Robin boundary condition with coordinate…
To explore the applicability of orbital-free density functional theory (OF-DFT) in nuclear physics, we perform a systematic benchmark of 36 one-point kinetic energy density functionals, which are originally developed for electron systems in…
We investigate fundamental properties of meta-generalized-gradient approximations (meta-GGAs) to the exchange-correlation energy functional, which have an implicit density dependence via the Kohn-Sham kinetic-energy density. To this…
The necessary and sufficient conditions are obtained for a unit time-like vector field $u$ to be the unit velocity of a divergence-free perfect fluid energy tensor. This plainly kinematic description of a conservative perfect fluid requires…
A novel nonlocal density functional for the kinetic pressure tensor of a Fermi gas is derived. The functional is designed to reconcile the Quantum Hydrodynamic Model with the microscopic approaches, both for homogeneous equilibrium and…
We derive a non-empirical, orbital-free density functional for the total energy of interacting electrons in two dimensions. The functional consists of a local formula for the interaction energy, where we follow the lines introduced by Parr…
An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density-functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…
The distribution of noncollinear magnetism in an electronic system provides information about the kinetic energy as well as some kinetic energy densities. Two different everywhere-positive kinetic densities related to the…
The energy-momentum tensor for a massless conformally coupled scalar field in de Sitter spacetime in the presence of a couple curved branes is investigated. We assume that the scalar field satisfies the Robin boundary condition on the…
Density functionals with a range-separated treatment of the exchange energy are known to improve upon their semilocal forerunners and fixed-fraction hybrids. The conversion of a given semilocal functional into its short-range analog is not…