DC Conductance of Molecular Wires

Inspired by the work of Kamenev and Kohn, we present a general discussion of the two-terminal dc conductance of molecular devices within the framework of Time Dependent Current-Density Functional Theory. We derive a formally exact expression for the adiabatic conductance and we discuss the dynamical corrections. For junctions made of long molecular chains that can be either metallic or insulating, we derive the exact asymptotic behavior of the adiabatic conductance as a function of the chain's length. Our results follow from the analytic structure of the bands of a periodic molecular chain and a compact expression for the Green's functions. In the case of an insulating chain, not only do we obtain the exponentially decaying factors, but also the corresponding amplitudes, which depend very sensitively on the electronic properties of the contacts. We illustrate the theory by a numerical study of a simple insulating structure connected to two metallic jellium leads.Comment: 15 pgs and 9 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

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

Converging Periodic Boundary Conditions and Detection of Topological Gaps on Regular Hyperbolic Tessellations

Tessellations of the hyperbolic spaces by regular polygons are becoming popular because they support discrete quantum and classical models displaying unique spectral and topological characteristics. Resolving the true bulk spectra and the thermodynamic response functions of these models requires converging periodic boundary conditions and our work delivers a practical solution for this open problem on generic {p,q}-tessellations. This enables us to identify the true spectral gaps of bulk Hamiltonians and, as an application, we construct all but one topological models that deliver the topological gaps predicted by the K-theory of the lattices. We demonstrate the emergence of the expected topological spectral flows whenever two such bulk models are deformed into each other and, additionally, we prove the emergence of topological channels whenever a soft physical interface is created between different topological classes of Hamiltonians

Spectral and Combinatorial Aspects of Cayley-Crystals

Owing to their interesting spectral properties, the synthetic crystals over lattices other than regular Euclidean lattices, such as hyperbolic and fractal ones, have attracted renewed attention, especially from materials and meta-materials research communities. They can be studied under the umbrella of quantum dynamics over Cayley graphs of finitely generated groups. In this work, we investigate numerical aspects related to the quantum dynamics over such Cayley graphs. Using an algebraic formulation of the "periodic boundary condition" due to Lueck [Geom. Funct. Anal. 4, 455-481 (1994)], we devise a practical and converging numerical method that resolves the true bulk spectrum of the Hamiltonians. Exact results on the matrix elements of the resolvent, derived from the combinatorics of the Cayley graphs, give us the means to validate our algorithms and also to obtain new combinatorial statements. Our results open the systematic research of quantum dynamics over Cayley graphs of a very large family of finitely generated groups, which includes the free and Fuchsian groups.Comment: converging periodic bc for hyperbolic and fractal crystals, tested against exact result

Fostering energy-awareness in simulations behind scientific workflow management systems

© 2014 IEEE.Scientific workflow management systems face a new challenge in the era of cloud computing. The past availability of rich information regarding the state of the used infrastructures is gone. Thus, organising virtual infrastructures so that they not only support the workflow being executed, but also optimise for several service level objectives (e.g., Maximum energy consumption limit, cost, reliability, availability) become dependent on good infrastructure modelling and prediction techniques. While simulators have been successfully used in the past to aid research on such workflow management systems, the currently available cloud related simulation toolkits suffer form several issues (e.g., Scalability, narrow scope) that hinder their applicability. To address this need, this paper introduces techniques for unifying two existing simulation toolkits by first analysing the problems with the current simulators, and then by illustrating the problems faced by workflow systems through the example of the ASKALON environment. Finally, we show how the unification of the selected simulators improve on the the discussed problems

Nearsightedness of Electronic Matter in One Dimension

The concept of nearsightedeness of electronic matter (NEM) was introduced by W. Kohn in 1996 as the physical principal underlining Yang's electronic structure alghoritm of divide and conquer. It describes the fact that, for fixed chemical potential, local electronic properties at a point $r$, like the density $n(r)$, depend significantly on the external potential $v$ only at nearby points. Changes $\Delta v$ of that potential, {\it no matter how large}, beyond a distance $\textsf{R}$, have {\it limited} effects on local electronic properties, which tend to zero as function of $\textsf{R}$. This remains true even if the changes in the external potential completely surrounds the point $r$. NEM can be quantitatively characterized by the nearsightedness range, $\textsf{\textsf{R}}(r,\Delta n)$, defined as the smallest distance from $r$, beyond which {\it any} change of the external potential produces a density change, at $r$, smaller than a given $\Delta n$. The present paper gives a detailed analysis of NEM for periodic metals and insulators in 1D and includes sharp, explicit estimates of the nearsightedness range. Since NEM involves arbitrary changes of the external potential, strong, even qualitative changes can occur in the system, such as the discretization of energy bands or the complete filling of the insulating gap of an insulator with continuum spectrum. In spite of such drastic changes, we show that $\Delta v$ has only a limited effect on the density, which can be quantified in terms of simple parameters of the unperturbed system.Comment: 10 pages, 9 figure

Fostering energy-awareness in scientific cloud users

© 2014 IEEE.Academic cloud infrastructures are constructed and maintained so they minimally constrain their users. Since they are free and do not limit usage patterns, academics developed such behavior that jeopardizes fair and flexible resource provisioning. For efficiency, related work either explicitly limits user access to resources, or introduces automatic rationing techniques. Surprisingly, the root cause (i.e., the user behavior) is disregarded by these approaches. This paper compares academic cloud user behavior to its commercial equivalent. We deduce, that academics should behave like commercial cloud users to relieve resource provisioning. To encourage this behavior, we propose an architectural extension to academic infrastructure clouds. We evaluate our extension via a simulation using real life academic resource request traces. We show a potential resource usage reduction while maintaining the unlimited nature of academic clouds

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