Degeneracy in Density Functional Theory: Topology in v- and n-Space

This paper clarifies the topology of the mapping between v- and n-space in fermionic systems. Density manifolds corresponding to degeneracies g=1 and g>1 are shown to have the same mathematical measure: every density near a g-ensemble-v-representable (g-VR) n(r) is also g-VR (except ``boundary densities'' of lower measure). The role of symmetry and the connection between T=0 and T=0+ are discussed. A lattice model and the Be-series are used as illustrations.Comment: 4 pages, 4 figures (1 color

A generic multibody simulation

Described is a dynamic simulation package which can be configured for orbital test scenarios involving multiple bodies. The rotational and translational state integration methods are selectable for each individual body and may be changed during a run if necessary. Characteristics of the bodies are determined by assigning components consisting of mass properties, forces, and moments, which are the outputs of user-defined environmental models. Generic model implementation is facilitated by a transformation processor which performs coordinate frame inversions. Transformations are defined in the initialization file as part of the simulation configuration. The simulation package includes an initialization processor, which consists of a command line preprocessor, a general purpose grammar, and a syntax scanner. These permit specifications of the bodies, their interrelationships, and their initial states in a format that is not dependent on a particular test scenario

Nearsightedness of Electronic Matter

In an earlier paper, W. Kohn had qualitatively introduced the concept of "nearsightedness" of electrons in many-atom systems. It can be viewed as underlying such important ideas as Pauling's "chemical bond," "transferability" and Yang's computational principle of "divide and conquer." It describes the fact that, for fixed chemical potential, local electronic properties, like the density $n(r)$, depend significantly on the effective external potential only at nearby points. Changes of that potential, {\it no matter how large}, beyond a distance $\textsf{R}$ have {\it limited} effects on local electronic properties, which rapidly tend to zero as function of $\textsf{R}$. In the present paper, the concept is first sharpened for representative models of uncharged fermions moving in external potentials, followed by a discussion of the effects of electron-electron interactions and of perturbing external charges.Comment: final for

Generalization of the density-matrix method to a non-orthogonal basis

We present a generalization of the Li, Nunes and Vanderbilt density-matrix method to the case of a non-orthogonal set of basis functions. A representation of the real-space density matrix is chosen in such a way that only the overlap matrix, and not its inverse, appears in the energy functional. The generalized energy functional is shown to be variational with respect to the elements of the density matrix, which typically remains well localized.Comment: 11 pages + 2 postcript figures at the end (search for -cut here

Edge Electron Gas

The uniform electron gas, the traditional starting point for density-based many-body theories of inhomogeneous systems, is inappropriate near electronic edges. In its place we put forward the appropriate concept of the edge electron gas.Comment: 4 pages RevTex with 7 ps-figures included. Minor changes in title,text and figure

Quantal Density Functional Theory of Degenerate States

The treatment of degenerate states within Kohn-Sham density functional theory (KS-DFT) is a problem of longstanding interest. We propose a solution to this mapping from the interacting degenerate system to that of the noninteracting fermion model whereby the equivalent density and energy are obtained via the unifying physical framework of quantal density functional theory (Q-DFT). We describe the Q-DFT of \textit{both} ground and excited degenerate states, and for the cases of \textit{both} pure state and ensemble v-representable densities. This then further provides a rigorous physical interpretation of the density and bidensity energy functionals, and of their functional derivatives, of the corresponding KS-DFT. We conclude with examples of the mappings within Q-DFT.Comment: 10 pages. minor changes made. to appear in PR

Ground-state energy and Wigner crystallization in thick 2D-electron systems

The ground state energy of the 2-D Wigner crystal is determined as a function of the thickness of the electron layer and the crystal structure. The method of evaluating the exchange-correlation energy is tested using known results for the infinitely-thin 2D system. Two methods, one based on the local-density approximation(LDA), and another based on the constant-density approximation (CDA) are established by comparing with quantum Monte-Carlo (QMC) results. The LDA and CDA estimates for the Wigner transition of the perfect 2D fluid are at $r_s=38$ and 32 respectively, compared with $r_s=35\pm5$ from QMC. For thick-2D layers as found in Hetero-junction-insulated-gate field-effect transistors, the LDA and CDA predictions of the Wigner transition are at $r_s=20.5$ and 15.5 respectively. Impurity effects are not considered here.Comment: Last figure and Table are modified in the revised version. Conclusions regarding the Wigner transition in thick layers are modified in the revised version. Latex manuscript, four figure

Resistivity and optical conductivity of cuprates within the t-J model

The optical conductivity $\sigma(\omega)$ and the d.c. resistivity $\rho(T)$ within the extended t-J model on a square lattice, as relevant to high-$T_c$ cuprates, are reinvestigated using the exact-diagonalization method for small systems, improved by performing a twisted boundary condition averaging. The influence of the next-nearest-neighbor hopping $t'$ is also considered. The behaviour of results at intermediate doping is consistent with a marginal-Fermi-liquid scenario and in the case of $t'=0$ for $\omega>T$ follows the power law $\sigma \propto \omega^{-\nu}$ with $\nu \sim 0.65$ consistent with experiments. At low doping $c_h<0.1$ for $T<J$ $\sigma(\omega)$ develops a shoulder at $\omega\sim \omega^*$, consistent with the observed mid-infrared peak in experiments, accompanied by a shallow dip for $\omega < \omega^*$. This region is characterized by the resistivity saturation, whereas a more coherent transport appears at $T < T^*$ producing a more pronounced decrease in $\rho(T)$. The behavior of the normalized resistivity $c_h \rho(T)$ is within a factor of 2 quantitatively consistent with experiments in cuprates.Comment: 8 pages, 10 figure