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

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

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

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

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

The Decay Properties of the Finite Temperature Density Matrix in Metals

Using ordinary Fourier analysis, the asymptotic decay behavior of the density matrix F(r,r') is derived for the case of a metal at a finite electronic temperature. An oscillatory behavior which is damped exponentially with increasing distance between r and r' is found. The decay rate is not only determined by the electronic temperature, but also by the Fermi energy. The theoretical predictions are confirmed by numerical simulations

Theory of the Stark Effect for P donors in Si

We develop a multi-valley effective mass theory for substitutional donors in silicon in an inhomogeneous environment. Valley-orbit coupling is treated perturbatively. We apply the theory to the Stark effect in Si:P. The method becomes more accurate at high fields, and it is designed to give correct experimental binding energies at zero field. Unexpectedly, the ground state energy for the donor electron is found to increase with electric field as a consequence of spectrum narrowing of the 1s manifold. Our results are of particular importance for the Kane quantum computer.Comment: published versio