Conserving GW scheme for nonequilibrium quantum transport in molecular contacts

We give a detailed presentation of our recent scheme to include correlation effects in molecular transport calculations using the GW approximation within the non-equilibrium Keldysh formalism. We restrict the GW self-energy to the central region, and describe the leads by density functional theory (DFT). A minimal basis of maximally localized Wannier functions is applied both in the central GW region and the leads. The importance of using a conserving, i.e. fully self-consistent, GW self-energy is demonstrated both analytically and by numerical examples. We introduce an effective spin-dependent interaction which automatically reduces self-interaction errors to all orders in the interaction. The scheme is applied to the Anderson model in- and out of equilibrium. In equilibrium at zero temperature we find that GW describes the Kondo resonance fairly well for intermediate interaction strengths. Out of equilibrium we demonstrate that the one-shot G0W0 approximation can produce severe errors, in particular at high bias. Finally, we consider a benzene molecule between featureless leads. It is found that the molecule's HOMO-LUMO gap as calculated in GW is significantly reduced as the coupling to the leads is increased, reflecting the more efficient screening in the strongly coupled junction. For the IV characteristics of the junction we find that HF and G0W0[G_HF] yield results closer to GW than does DFT and G0W0[G_DFT]. This is explained in terms of self-interaction effects and life-time reduction due to electron-electron interactions.Comment: 23 pages, 16 figure

Throughput Maximization in Multiprocessor Speed-Scaling

We are given a set of $n$ jobs that have to be executed on a set of $m$ speed-scalable machines that can vary their speeds dynamically using the energy model introduced in [Yao et al., FOCS'95]. Every job $j$ is characterized by its release date $r_j$, its deadline $d_j$, its processing volume $p_{i,j}$ if $j$ is executed on machine $i$ and its weight $w_j$. We are also given a budget of energy $E$ and our objective is to maximize the weighted throughput, i.e. the total weight of jobs that are completed between their respective release dates and deadlines. We propose a polynomial-time approximation algorithm where the preemption of the jobs is allowed but not their migration. Our algorithm uses a primal-dual approach on a linearized version of a convex program with linear constraints. Furthermore, we present two optimal algorithms for the non-preemptive case where the number of machines is bounded by a fixed constant. More specifically, we consider: {\em (a)} the case of identical processing volumes, i.e. $p_{i,j}=p$ for every $i$ and $j$, for which we present a polynomial-time algorithm for the unweighted version, which becomes a pseudopolynomial-time algorithm for the weighted throughput version, and {\em (b)} the case of agreeable instances, i.e. for which $r_i \le r_j$ if and only if $d_i \le d_j$, for which we present a pseudopolynomial-time algorithm. Both algorithms are based on a discretization of the problem and the use of dynamic programming

Preliminary Study on the Profile of Medication Use and Patient Compliance in the Treatment of Systemic Lupus Erythematosus

This study aimed to describe medications used and compliance in systemic lupus erythematosus (SLE) patients. This was a nonexperimental and prospective study. Patients aged ≥18 years old, used medications for SLE and consented to participate were included in this study. Data was collected from September to November 2012 by observation and interview. Pill count method was used to measure patients compliance. All of 15 patients participated in this study were female with median of age 30 years old. Three patients received single medication and the rest received combination drugs. All patients used corticosteroids. In 12 patients it was combined with 1 or 2 of disease-modifying antirheumatic drugs (DMARDs). More than 50% patients did not comply with their medications. Further research is needed to elicit barriers for noncompliance and to produce strategy for improving the medication-taking-related behaviour in SLE patients

Differential virial theorem in relation to a sum rule for the exchange-correlation force in density-functional theory

Holas and March [Phys. Rev. A.51, 2040 (1995)] gave a formally exact theory for the exchange-correlation (xc) forceF xc (r)=−∇υ xc (r) associated with the xc potentialυ xc (r) of the density-functional theory in terms of low-order density matrices. This is shown in the present study to lead, rather directly, to the determination of a sum rule [nFxc]=0 relating the xc force with the ground-state density nr. Some connection is also made with an earlier result relating to the external potential by Levy and Perdew [Phys. Rev. A.32, 2010 (1985)] and with the quite recent study of Joubert [J. Chem. Phys.119, 1916 (2003)] relating to the separation of the exchange and correlation contributions.A.R. was partially supported by the EC Sixth Framework Network of Excellence NANOQUANTA NMP4-CT-2004-500198, the Spanish MCyT, and the Humboldt Foundation under the Bessel research award 2005.Peer Reviewe

Forced motion of a probe particle near the colloidal glass transition

We use confocal microscopy to study the motion of a magnetic bead in a dense colloidal suspension, near the colloidal glass transition volume fraction $\phi_g$. For dense liquid-like samples near $\phi_g$, below a threshold force the magnetic bead exhibits only localized caged motion. Above this force, the bead is pulled with a fluctuating velocity. The relationship between force and velocity becomes increasingly nonlinear as $\phi_g$ is approached. The threshold force and nonlinear drag force vary strongly with the volume fraction, while the velocity fluctuations do not change near the transition.Comment: 7 pages, 4 figures revised version, accepted for publication in Europhysics Letter

Renormalization group structure for sums of variables generated by incipiently chaotic maps

We look at the limit distributions of sums of deterministic chaotic variables in unimodal maps and find a remarkable renormalization group (RG) structure associated to the operation of increment of summands and rescaling. In this structure - where the only relevant variable is the difference in control parameter from its value at the transition to chaos - the trivial fixed point is the Gaussian distribution and a novel nontrivial fixed point is a multifractal distribution that emulates the Feigenbaum attractor, and is universal in the sense of the latter. The crossover between the two fixed points is explained and the flow toward the trivial fixed point is seen to be comparable to the chaotic band merging sequence. We discuss the nature of the Central Limit Theorem for deterministic variables.Comment: 14 pages, 5 figures, to appear in Journal of Statistical Mechanic

Mechanically coupled bulk-mode dual resonator mass sensor

AbstractThe adaptation of micro- and nanomechanical resonators as mass balances for biochemical sensing has received much attention in recent years due to the potential for very high resolution and electrical readout of target analyte in a label-free format. However, several implementation challenges arise from the necessity of operation in compatible biological buffer solutions. These challenges include minimizing undesired effects of fluid-structure interaction and buffer interference with signal transduction. Electrical readout of the sensor response is complicated by coupling to the electrical properties of the buffer solution and voltage limitations due to the possibility of undesired electrochemical reactions on the sensor surface. To address this problem we propose a novel dual resonator platform, wherein electrical transduction and sensing are spatially separated onto two different mechanically coupled resonators. In this work, we demonstrate the functionality of the dual resonator system as a mass sensing platform, with a mass responsivity of 37 Hz/ng

Hodge numbers for the cohomology of Calabi-Yau type local systems

We use Higgs cohomology to determine the Hodge numbers of the first intersection cohomology group of a local system V arising from the third direct image of a family of Calabi-Yau 3-folds over a smooth, quasi-projective curve. We give applications to Rhode's families of Calabi-Yau 3-folds without MUM.Comment: Some signs corrected. This article draws heavily from arXiv:0911.027

Network design: Taxi Planning

The effect of managing aircraft movements on the airport’s ground is an important tool that can alleviate the delays of flights, specially in peak hours or congested situations. Although some strategic design decisions regarding aeronautical and safety aspects have a main impact on the airport’s topology, there exists a number of other additional factors that must be evaluated according to the on ground operations, i.e. previous to the taking-off or after landing. Among these factors one can consider capacities at waiting points and directions of some corridors. These factors are related to the demand situation of a given period and influence the aircraft’s routing on the ground or short term Taxi Planning problem (or TP-S). While the TP-S problem studies the aircraft routing and scheduling on the airport’s ground under a dynamic point of view, this paper presents a Taxi Planning network design model (or TPND), attending to these additional factors of the airport’s topology and the conflicting movements of the aircraft on them with the same modelling approach used in the TP-S problem. The TPND model is formulated as a binary multicommodity network flow problem with additional side constraints under a multiobjective approach. The side constraints included are the classical limitations due to capacity and also as a distinctive approach, constraints that restrict the interference of aircraft in order to decrease the intervention of human controllers during the operations or increase their safety margins. The multiobjective approach adopted for the TPND model balances conflicting objectives: airport’s throughput, travel times, safety of operations and costs. In the paper computational results are included on two test airports solving the TPND model by “Branch and Bound” showing the effect of the conflicting objectives in the design decisions

Finite strain Landau theory of high pressure phase transformations

The properties of materials near structural phase transitions are often successfully described in the framework of Landau theory. While the focus is usually on phase transitions, which are induced by temperature changes approaching a critical temperature T-c, here we will discuss structural phase transformations driven by high hydrostatic pressure, as they are of major importance for understanding processes in the interior of the earth. Since at very high pressures the deformations of a material are generally very large, one needs to apply a fully nonlinear description taking physical as well as geometrical nonlinearities (finite strains) into account. In particular it is necessary to retune conventional Landau theory to describe such phase transitions. In Troster et al (2002 Phys. Rev. Lett. 88 55503) we constructed a Landau-type free energy based on an order parameter part, an order parameter-(finite) strain coupling and a nonlinear elastic term. This model provides an excellent and efficient framework for the systematic study of phase transformations for a wide range of materials up to ultrahigh pressures