Generalized Wannier Functions

We consider single particle Schrodinger operators with a gap in the en ergy spectrum. We construct a complete, orthonormal basis function set for the inv ariant space corresponding to the spectrum below the spectral gap, which are exponentially localized a round a set of closed surfaces of monotonically increasing sizes. Estimates on the exponential dec ay rate and a discussion of the geometry of these surfaces is included

Analytic structure of Bloch functions for linear molecular chains

This paper deals with Hamiltonians of the form H=-{\bf \nabla}^2+v(\rr), with v(\rr) periodic along the $z$ direction, $v(x,y,z+b)=v(x,y,z)$. The wavefunctions of $H$ are the well known Bloch functions \psi_{n,\lambda}(\rr), with the fundamental property $\psi_{n,\lambda}(x,y,z+b)=\lambda \psi_{n,\lambda}(x,y,z)$ and $\partial_z\psi_{n,\lambda}(x,y,z+b)=\lambda \partial_z\psi_{n,\lambda}(x,y,z)$. We give the generic analytic structure (i.e. the Riemann surface) of \psi_{n,\lambda}(\rr) and their corresponding energy, $E_n(\lambda)$, as functions of $\lambda$. We show that $E_n(\lambda)$ and $\psi_{n,\lambda}(x,y,z)$ are different branches of two multi-valued analytic functions, $E(\lambda)$ and $\psi_\lambda(x,y,z)$, with an essential singularity at $\lambda=0$ and additional branch points, which are generically of order 1 and 3, respectively. We show where these branch points come from, how they move when we change the potential and how to estimate their location. Based on these results, we give two applications: a compact expression of the Green's function and a discussion of the asymptotic behavior of the density matrix for insulating molecular chains.Comment: 13 pages, 11 figure

Symmetry breaking in the self-consistent Kohn-Sham equations

The Kohn-Sham (KS) equations determine, in a self-consistent way, the particle density of an interacting fermion system at thermal equilibrium. We consider a situation when the KS equations are known to have a unique solution at high temperatures and this solution is a uniform particle density. We show that, at zero temperature, there are stable solutions that are not uniform. We provide the general principles behind this phenomenon, namely the conditions when it can be observed and how to construct these non-uniform solutions. Two concrete examples are provided, including fermions on the sphere which are shown to crystallize in a structure that resembles the C$_{60}$ molecule.Comment: a few typos eliminate

An edge index for the Quantum Spin-Hall effect

Quantum Spin-Hall systems are topological insulators displaying dissipationless spin currents flowing at the edges of the samples. In contradistinction to the Quantum Hall systems where the charge conductance of the edge modes is quantized, the spin conductance is not and it remained an open problem to find the observable whose edge current is quantized. In this paper, we define a particular observable and the edge current corresponding to this observable. We show that this current is quantized and that the quantization is given by the index of a certain Fredholm operator. This provides a new topological invariant that is shown to take same values as the Spin-Chern number previously introduced in the literature. The result gives an effective tool for the investigation of the edge channels' structure in Quantum Spin-Hall systems. Based on a reasonable assumption, we also show that the edge conducting channels are not destroyed by a random edge.Comment: 4 pages, 3 figure

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

The Laplace-Beltrami operator on surfaces with axial symmetry

A practical solution for the mathematical problem of functional calculus with Laplace-Beltrami operator on surfaces with axial symmetry is found. A quantitative analysis of the spectrum is presented.Comment: 13 pages, 11 figure

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

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