Gutzwiller density functional theory for correlated electron systems

We develop a new density functional theory (DFT) and formalism for correlated electron systems by taking as reference an interacting electron system that has a ground state wavefunction which obeys exactly the Gutzwiller approximation for all one particle operators. The solution of the many electron problem is mapped onto the self-consistent solution of a set of single particle Schroedinger equations analogous to standard DFT-LDA calculations.Comment: 4 page

Correcting the polarization effect in low frequency Dielectric Spectroscopy

We demonstrate a simple and robust methodology for measuring and analyzing the polarization impedance appearing at interface between electrodes and ionic solutions, in the frequency range from 1 to $10^6$ Hz. The method assumes no particular behavior of the electrode polarization impedance and it only makes use of the fact that the polarization effect dies out with frequency. The method allows a direct and un-biased measurement of the polarization impedance, whose behavior with the applied voltages and ionic concentration is methodically investigated. Furthermore, based on the previous findings, we propose a protocol for correcting the polarization effect in low frequency Dielectric Spectroscopy measurements of colloids. This could potentially lead to the quantitative resolution of the $\alpha$-dispersion regime of live cells in suspension

Dielectric Behavior of Nonspherical Cell Suspensions

Recent experiments revealed that the dielectric dispersion spectrum of fission yeast cells in a suspension was mainly composed of two sub-dispersions. The low-frequency sub-dispersion depended on the cell length, whereas the high-frequency one was independent of it. The cell shape effect was qualitatively simulated by an ellipsoidal cell model. However, the comparison between theory and experiment was far from being satisfactory. In an attempt to close up the gap between theory and experiment, we considered the more realistic cells of spherocylinders, i.e., circular cylinders with two hemispherical caps at both ends. We have formulated a Green function formalism for calculating the spectral representation of cells of finite length. The Green function can be reduced because of the azimuthal symmetry of the cell. This simplification enables us to calculate the dispersion spectrum and hence access the effect of cell structure on the dielectric behavior of cell suspensions.Comment: Preliminary results have been reported in the 2001 March Meeting of the American Physical Society. Accepted for publications in J. Phys.: Condens. Matte

On the Green function of linear evolution equations for a region with a boundary

We derive a closed-form expression for the Green function of linear evolution equations with the Dirichlet boundary condition for an arbitrary region, based on the singular perturbation approach to boundary problems.Comment: 9 page

Unique Solutions to Hartree-Fock Equations for Closed Shell Atoms

In this paper we study the problem of uniqueness of solutions to the Hartree and Hartree-Fock equations of atoms. We show, for example, that the Hartree-Fock ground state of a closed shell atom is unique provided the atomic number $Z$ is sufficiently large compared to the number $N$ of electrons. More specifically, a two-electron atom with atomic number $Z\geq 35$ has a unique Hartree-Fock ground state given by two orbitals with opposite spins and identical spatial wave functions. This statement is wrong for some $Z>1$, which exhibits a phase segregation.Comment: 18 page

Refractive-index sensing with ultra-thin plasmonic nanotubes

We study the refractive-index sensing properties of plasmonic nanotubes with a dielectric core and ultra-thin metal shell. The few-nm thin metal shell is described by both the usual Drude model and the nonlocal hydrodynamic model to investigate the effects of nonlocality. We derive an analytical expression for the extinction cross section and show how sensing of the refractive index of the surrounding medium and the figure-of-merit are affected by the shape and size of the nanotubes. Comparison with other localized surface plasmon resonance sensors reveals that the nanotube exhibits superior sensitivity and comparable figure-of-merit

Mott Transition of MnO under Pressure: Comparison of Correlated Band Theories

The electronic structure, magnetic moment, and volume collapse of MnO under pressure are obtained from four different correlated band theory methods; local density approximation + Hubbard U (LDA+U), pseudopotential self-interaction correction (pseudo-SIC), the hybrid functional (combined local exchange plus Hartree-Fock exchange), and the local spin density SIC (SIC-LSD) method. Each method treats correlation among the five Mn 3d orbitals (per spin), including their hybridization with three O $2p$ orbitals in the valence bands and their changes with pressure. The focus is on comparison of the methods for rocksalt MnO (neglecting the observed transition to the NiAs structure in the 90-100 GPa range). Each method predicts a first-order volume collapse, but with variation in the predicted volume and critical pressure. Accompanying the volume collapse is a moment collapse, which for all methods is from high-spin to low-spin (5/2 to 1/2), not to nonmagnetic as the simplest scenario would have. The specific manner in which the transition occurs varies considerably among the methods: pseudo-SIC and SIC-LSD give insulator-to-metal, while LDA+U gives insulator-to-insulator and the hybrid method gives an insulator-to-semimetal transition. Projected densities of states above and below the transition are presented for each of the methods and used to analyze the character of each transition. In some cases the rhombohedral symmetry of the antiferromagnetically ordered phase clearly influences the character of the transition.Comment: 14 pages, 9 figures. A 7 institute collaboration, Updated versio