Comment on "Density Functional Simulation of a Breaking Nanowire"

In a recent Letter, Nakamura et al. [Phys. Rev. Lett. 82, 1538 (1999)] described first principles calculations for a breaking Na nanocontact. Their system consists of a periodic one-dimensional array of supercells, each of which contains 39 Na atoms, originally forming a straight, crystalline wire with a length of 6 atoms. The system is elongated by increasing the length of the unit cell. At each step, the atomic configuration is relaxed to a new local equilibrium, and the tensile force is evaluated from the change of the total energy with elongation. Aside from a discontinuity of the force occuring at the transition from a crytalline to an amorphous configuration during the early stages of elongation, they were unable to identify any simple correlations between the force and the number of electronic modes transmitted through the contact. An important question is whether their model is realistic, i.e., whether it can be compared to experimental results obtained for a single nanocontact between two macroscopic pieces of metal. In this Comment, we demonstrate that with such a small unit cell, the interference effects between neighboring contacts are of the same size as the force oscillations in a single nanocontact.Comment: 1 pag

Correlated charge polarization in a chain of coupled quantum dots

Coherent charge transfer in a linear array of tunnel-coupled quantum dots, electrostatically coupled to external gates, is investigated using the Bethe ansatz for a symmetrically biased Hubbard chain. Charge polarization in this correlated system is shown to proceed via two distinct processes: formation of bound states in the metallic phase, and charge transfer processes corresponding to a superposition of antibound states at opposite ends of the chain in the Mott-insulating phase. The polarizability in the insulating phase of the chain exhibits a universal scaling behavior, while the polarization charge in the metallic phase of the model is shown to be quantized in units of $e/2$.Comment: 9 pages, 3 figures, 1 tabl

Many-body theory of electronic transport in single-molecule heterojunctions

A many-body theory of molecular junction transport based on nonequilibrium Green's functions is developed, which treats coherent quantum effects and Coulomb interactions on an equal footing. The central quantity of the many-body theory is the Coulomb self-energy matrix $\Sigma_{\rm C}$ of the junction. $\Sigma_{\rm C}$ is evaluated exactly in the sequential tunneling limit, and the correction due to finite tunneling width is evaluated self-consistently using a conserving approximation based on diagrammatic perturbation theory on the Keldysh contour. Our approach reproduces the key features of both the Coulomb blockade and coherent transport regimes simultaneously in a single unified transport theory. As a first application of our theory, we have calculated the thermoelectric power and differential conductance spectrum of a benzenedithiol-gold junction using a semi-empirical $\pi$-electron Hamiltonian that accurately describes the full spectrum of electronic excitations of the molecule up to 8--10eV.Comment: 13 pages, 7 figure

Thermal Adaptation of Conformational Dynamics in Ribonuclease H

The relationship between inherent internal conformational processes and enzymatic activity or thermodynamic stability of proteins has proven difficult to characterize. The study of homologous proteins with differing thermostabilities offers an especially useful approach for understanding the functional aspects of conformational dynamics. In particular, ribonuclease HI (RNase H), an 18 kD globular protein that hydrolyzes the RNA strand of RNA:DNA hybrid substrates, has been extensively studied by NMR spectroscopy to characterize the differences in dynamics between homologs from the mesophilic organism E. coli and the thermophilic organism T. thermophilus. Herein, molecular dynamics simulations are reported for five homologous RNase H proteins of varying thermostabilities and enzymatic activities from organisms of markedly different preferred growth temperatures. For the E. coli and T. thermophilus proteins, strong agreement is obtained between simulated and experimental values for NMR order parameters and for dynamically averaged chemical shifts, suggesting that these simulations can be a productive platform for predicting the effects of individual amino acid residues on dynamic behavior. Analyses of the simulations reveal that a single residue differentiates between two different and otherwise conserved dynamic processes in a region of the protein known to form part of the substrate-binding interface. Additional key residues within these two categories are identified through the temperature-dependence of these conformational processes

Stability and Symmetry Breaking in Metal Nanowires

A general linear stability analysis of simple metal nanowires is presented using a continuum approach which correctly accounts for material-specific surface properties and electronic quantum-size effects. The competition between surface tension and electron-shell effects leads to a complex landscape of stable structures as a function of diameter, cross section, and temperature. By considering arbitrary symmetry-breaking deformations, it is shown that the cylinder is the only generically stable structure. Nevertheless, a plethora of structures with broken axial symmetry is found at low conductance values, including wires with quadrupolar, hexapolar and octupolar cross sections. These non-integrable shapes are compared to previous results on elliptical cross sections, and their material-dependent relative stability is discussed.Comment: 12 pages, 4 figure

Clastic Sinkhole and Pseudokarst Development in East Texas

Pseudokarst development in East Texas is controlled primarily by a combination of suffosion and preferential flow paths, often creating small ephemeral sinkholes but occasionally persistent features develop in more indurated facies. Pseudokarst occurs in Claiborne (Eocene) strata in Angelina, Cherokee, Nacogdoches, Panola, Rusk, San Augustine and Shelby counties. Strata consist of interbedded fine- and coarse-grained clastics with variable cementation and associated permeabilities

Fit for work? Health, employability and challenges for the UK welfare reform agenda

This article introduces a special issue of Policy Studies entitled “Fit for work? Health, employability and challenges for the UK welfare reform agenda”. Growing from a shared concern over the need to expand the evidence base around the processes that led to large numbers of people claiming disability benefits in the UK, it brings together contributions from leading labour market and social policy researchers providing evidence and commentary on major reforms to Incapacity Benefit (IB) in the UK. This special issue address three key questions: what are the main causes of the long-term rise in the number of people claiming IBs; what will reduce the number of claimants; and what is likely to deliver policy effectively and efficiently? This introduction first explains and examines the challenges to reforms to IB in the UK, and then, in conclusion, highlights the answers to the previous three questions – first, labour market restructuring and marginalisation have driven the rise in numbers claiming IBs. Second, economic regeneration in the Britain’s less prosperous areas coupled with intensive and sustained supply-side support measures will bring numbers down. Third, delivery need to be flexible and tailored to individual needs and needs to be able to access local and expert knowledge in a range of organisations, including Job Centre Plus, the NHS as well as the private and voluntary sectors

Coherent Resonant Tunneling Through an Artificial Molecule

Coherent resonant tunneling through an artificial molecule of quantum dots in an inhomogeneous magnetic field is investigated using an extended Hubbard model. Both the multiterminal conductance of an array of quantum dots and the persistent current of a quantum dot molecule embedded in an Aharanov-Bohm ring are calculated. The conductance and persistent current are calculated analytically for the case of a double quantum dot and numerically for larger arrays using a multi-terminal Breit-Wigner type formula, which allows for the explicit inclusion of inelastic processes. Cotunneling corrections to the persistent current are also investigated, and it is shown that the sign of the persistent current on resonance may be used to determine the spin quantum numbers of the ground state and low-lying excited states of an artificial molecule. An inhomogeneous magnetic field is found to strongly suppress transport due to pinning of the spin-density-wave ground state of the system, and giant magnetoresistance is predicted to result from the ferromagnetic transition induced by a uniform external magnetic field.Comment: 23 pages, 12 figure

Transport Properties of One-Dimensional Hubbard Models

We present results for the zero and finite temperature Drude weight D(T) and for the Meissner fraction of the attractive and the repulsive Hubbard model, as well as for the model with next nearest neighbor repulsion. They are based on Quantum Monte Carlo studies and on the Bethe ansatz. We show that the Drude weight is well defined as an extrapolation on the imaginary frequency axis, even for finite temperature. The temperature, filling, and system size dependence of D is obtained. We find counterexamples to a conjectured connection of dissipationless transport and integrability of lattice models.Comment: 10 pages, 14 figures. Published versio

A Comparative Integrated Geophysical Study of Horseshoe Chimney Cave, Colorado Bend State Park, Texas

An integrated geophysical study was performed over a known cave in Colorado Bend State Park (CBSP), Texas, where shallow karst features are common within the Ellenberger Limestone. Geophysical survey such as microgravity, ground penetrating radar (GPR), direct current (DC) resistivity, capacitively coupled (CC) resistivity, induced polarization (IP) and ground conductivity (GC) measurements were performed in an effort to distinguish which geophysical method worked most effectively and efficiently in detecting the presence of subsurface voids, caves and collapsed features. Horseshoe Chimney Cave (HCC), which is part of a larger network of cave systems, provides a good control environment for this research. A 50 x 50 meter grid, with 5 m spaced traverses was positioned around the entrance to HCC. Geophysical techniques listed above were used to collect geophysical data which were processed with the aid of commercial software packages. A traditional cave survey was conducted after geophysical data collection, to avoid any bias in initial data collection. The survey of the cave also provided ground truthing. Results indicate the microgravity followed by CC resistivity techniques worked most efficiently and were most cost effective, while the other methods showed varying levels of effectiveness