Nonuniqueness and derivative discontinuities in density-functional theories for current-carrying and superconducting systems

Current-carrying and superconducting systems can be treated within density-functional theory if suitable additional density variables (the current density and the superconducting order parameter, respectively) are included in the density-functional formalism. Here we show that the corresponding conjugate potentials (vector and pair potentials, respectively) are {\it not} uniquely determined by the densities. The Hohenberg-Kohn theorem of these generalized density-functional theories is thus weaker than the original one. We give explicit examples and explore some consequences.Comment: revised version (typos corrected, some discussion added) to appear in Phys. Rev.

Density Functional Theory of Magnetic Systems Revisited

The Hohenberg-Kohn theorem of density functional theory (DFT) for the case of electrons interacting with an external magnetic field (that couples to spin only) is examined in more detail than previously. A unexpected generalization is obtained: in certain cases (which include half metallic ferromagnets and magnetic insulators) the ground state, and hence the spin density matrix, is invariant for some non-zero range of a shift in uniform magnetic field. In such cases the ground state energy is not a functional of the spin density matrix alone. The energy gap in an insulator or a half metal is shown to be a ground state property of the N-electron system in magnetic DFT.Comment: Four pages, one figure. Submitted for publication, April 13, 2000 Revised, Sept 27, 200

Is it possible to construct excited-state energy functionals by splitting k-space?

We show that our procedure of constructing excited-state energy functionals by splitting k-space, employed so far to obtain exchange energies of excited-states, is quite general. We do so by applying the same method to construct modified Thomas-Fermi kinetic energy functional and its gradient expansion up to the second order for the excited-states. We show that the resulting kinetic energy functional has the same accuracy for the excited-states as the ground-state functionals do for the ground-states.Comment: 20 pages, 1 figur

The FermiFab Toolbox for Fermionic Many-Particle Quantum Systems

This paper introduces the FermiFab toolbox for many-particle quantum systems. It is mainly concerned with the representation of (symbolic) fermionic wavefunctions and the calculation of corresponding reduced density matrices (RDMs). The toolbox transparently handles the inherent antisymmetrization of wavefunctions and incorporates the creation/annihilation formalism. Thus, it aims at providing a solid base for a broad audience to use fermionic wavefunctions with the same ease as matrices in Matlab, say. Leveraging symbolic computation, the toolbox can greatly simply tedious pen-and-paper calculations for concrete quantum mechanical systems, and serves as "sandbox" for theoretical hypothesis testing. FermiFab (including full source code) is freely available as a plugin for both Matlab and Mathematica.Comment: 17 pages, 5 figure

Spin-density-functional theory: some open problems and application to inhomogeneous Heisenberg models

Spin-density-functional theory (SDFT) is the most widely implemented and applied formulation of density-functional theory. However, it is still finding novel applications, and occasionally encounters unexpected problems. In this paper we first briefly describe a few of the latter, related to issues such as nonuniqueness, noncollinearity, and currents. In the main part we then turn to an example of the former, namely SDFT for the Heisenberg model. It is shown that time-honored concepts of Coulomb DFT, such as the local-density approximation, can be applied to this (and other) model Hamiltonians, too, once the concept of 'density' has been suitably reinterpreted. Local-density-type approximations for the inhomogeneous Heisenberg model are constructed. Numerical applications to finite-size and impurity systems demonstrate that DFT is a computationally efficient and reasonably accurate alternative to conventional methods of statistical mechanics for the Heisenberg model.Comment: 15 pages, 1 figure, 1 tabl

Strange behavior of persistent currents in small Hubbard rings

We show exactly that small Hubbard rings exhibit unusual kink-like structures giving anomalous oscillations in persistent current. Singular behavior of persistent current disappears in some cases. In half-filled systems mobility gradually drops to zero with interaction, while it converges to some finite value in non-half-filled cases.Comment: 7 pages, 6 figure

Nuclear surface properties in relativistic effective field theory

We perform Hartree calculations of symmetric and asymmetric semi-infinite nuclear matter in the framework of relativistic models based on effective hadronic field theories as recently proposed in the literature. In addition to the conventional cubic and quartic scalar self-interactions, the extended models incorporate a quartic vector self-interaction, scalar-vector non-linearities and tensor couplings of the vector mesons. We investigate the implications of these terms on nuclear surface properties such as the surface energy coefficient, surface thickness, surface stiffness coefficient, neutron skin thickness and the spin-orbit force.Comment: 30 pages, 15 figures. Submitted to Nuclear Physics

Does It Count? Pre-School Children’s Spontaneous Focusing on Numerosity and Their Development of Arithmetical Skills at School

BACKGROUND Children's spontaneous focusing on numerosity (SFON) is related to numerical skills. This study aimed to examine (1) the developmental trajectory of SFON and (2) the interrelations between SFON and early numerical skills at pre-school as well as their influence on arithmetical skills at school. METHOD Overall, 1868 German pre-school children were repeatedly assessed until second grade. Nonverbal intelligence, visual attention, visuospatial working memory, SFON and numerical skills were assessed at age five (M = 63 months, Time 1) and age six (M = 72 months, Time 2), and arithmetic was assessed at second grade (M = 95 months, Time 3). RESULTS SFON increased significantly during pre-school. Path analyses revealed interrelations between SFON and several numerical skills, except number knowledge. Magnitude estimation and basic calculation skills (Time 1 and Time 2), and to a small degree number knowledge (Time 2), contributed directly to arithmetic in second grade. The connection between SFON and arithmetic was fully mediated by magnitude estimation and calculation skills at pre-school. CONCLUSION Our results indicate that SFON first and foremost influences deeper understanding of numerical concepts at pre-school and-in contrast to previous findings -affects only indirectly children's arithmetical development at school

Taking a Closer Look: The Relationship between Pre-School Domain General Cognition and School Mathematics Achievement When Controlling for Intelligence

Intelligence, as well as working memory and attention, affect the acquisition of mathematical competencies. This paper aimed to examine the influence of working memory and attention when taking different mathematical skills into account as a function of children's intellectual ability. Overall, intelligence, working memory, attention and numerical skills were assessed twice in 1868 German pre-school children (t1, t2) and again at 2nd grade (t3). We defined three intellectual ability groups based on the results of intellectual assessment at t1 and t2. Group comparisons revealed significant differences between the three intellectual ability groups. Over time, children with low intellectual ability showed the lowest achievement in domain-general and numerical and mathematical skills compared to children of average intellectual ability. The highest achievement on the aforementioned variables was found for children of high intellectual ability. Additionally, path modelling revealed that, depending on the intellectual ability, different models of varying complexity could be generated. These models differed with regard to the relevance of the predictors (t2) and the future mathematical skills (t3). Causes and conclusions of these findings are discussed