Exact first-order effect of interactions on the ground-state energy of harmonically-confined fermions

We consider a system of $N$ spinless fermions, interacting with each other via a power-law interaction $\epsilon/r^n$, and trapped in an external harmonic potential $V(r) = r^2/2$, in $d=1,2,3$ dimensions. For any $0 < n < d+2$, we obtain the ground-state energy $E_N$ of the system perturbatively in $\epsilon$, $E_{N}=E_{N}^{\left(0\right)}+\epsilon E_{N}^{\left(1\right)}+O\left(\epsilon^{2}\right)$. We calculate $E_{N}^{\left(1\right)}$ exactly, assuming that $N$ is such that the "outer shell" is filled. For the case of a Coulomb interaction $n=1$, we extract the $N \gg 1$ behavior of $E_{N}^{\left(1\right)}$, focusing on the corrections to the exchange term with respect to the leading-order term that is predicted from the local density approximation applied to the Thomas-Fermi approximate density distribution. The leading correction contains a logarithmic divergence, and is of particular importance in the context of density functional theory. We also study the effect of the interactions on the fermions' spatial density. Finally, we find that our result for $E_{N}^{\left(1\right)}$ significantly simplifies in the case where $n$ is even.Comment: 39 pages, 5 figure

Leading correction to the local density approximation for exchange in large-ZZ atoms

The large-$Z$ asymptotic expansion of atomic exchange energies has been useful in determining exact conditions for corrections to the local density approximation in density functional theory. We find that the necessary correction is fit well with a leading $Z \ln Z$ term, and find its coefficient numerically. The gradient expansion approximation also displays such a term, but with a substantially smaller coefficient. Analytic results in the limit of vanishing interaction with hydrogenic orbitals (a Bohr atom) are given, leading to the conjecture that the true coefficients for all atoms are precisely 2.7 times larger than their gradient expansion counterpart. Combined with the hydrogen atom result, this yields an analytic expression for the exchange-energy correction which is accurate to $\sim 5\%$ for all $Z$.Comment: 7 pages, 3 figure

Investigations of the exchange energy of neutral atoms in the large-Z limit

The non-relativistic large-$Z$ expansion of the exchange energy of neutral atoms provides an important input to modern non-empirical density functional approximations. Recent works report results of fitting the terms beyond the dominant term, given by the local density approximation (LDA), leading to an anomalous ZlnZ term that can not be predicted from naive scaling arguments. Here, we provide much more detailed data analysis of the mostly smooth asymptotic trend describing the difference between exact and LDA exchange energy, the nature of oscillations across rows of the periodic table, and the behavior of the LDA contribution itself. Special emphasis is given to the successes and difficulties in reproducing the exchange energy and its asymptotics with existing density functional approximations.Comment: 15 pages 11 figures + 4 pages supplemental informatio

Thermodynamics as an alternative foundation for zero-temperature density functional theory and spin density functional theory

Thermodynamics provides a transparent definition of the free energy of density functional theory (DFT), and of its derivatives - the potentials, at finite temperatures T. By taking the T to 0 limit, it is shown here that both DFT and spin-dependent DFT (for ground states) suffer from precisely the same benign ambiguities: (a) charge and spin quantization lead to "up to a constant" indeterminacies in the potential and the magnetic field respectively, and (b) the potential in empty subspaces is undetermined but irrelevant. Surprisingly, these simple facts were inaccessible within the standard formulation, leading to recent discussions of apparent difficulties within spin-DFT.Comment: RevTeX, to appear in Phys. Rev.

Nonequilibrium Josephson-like effects in wide mesoscopic S-N-S junctions

Mesoscopic superconducting-normal-metal-superconducting (S-N-S) junctions with a large separation between the superconducting electrodes (i.e. wide junctions) exhibit nonequilibrium supercurrents, even at temperatures for which the equilibrium Josephson effect is exponentially small. The second harmonic of the Josephson frequency dominates these currents, as observed in recent experiments. A simple description of these effects, in the spirit of the Resistively-Shunted-Junction model, is suggested here. It is used to calculate dc I-V characteristics, and to examine the effects of various types of noise and of external microwave radiation (Shapiro steps). It is found that the nonequilibrium supercurrents are excited when the junction is driven by a dc bias or an ac bias, or even by external noise. In the case of junctions which are also long in the direction perpendicular to the current flow, thermodynamic phase fluctuations (thermal noise) alone can drive the quasiparticles out of local equilibrium. Magnetic flux is then predicted to be trapped in units of Phi_0 /2 = hc/4e.Comment: 10 pages, to appear in a special issue of Superlattices & Microstructure