Non-equilibrium GW approach to quantum transport in nano-scale contacts

Correlation effects within the GW approximation have been incorporated into the Keldysh non-equilibrium transport formalism. We show that GW describes the Kondo effect and the zero-temperature transport properties of the Anderson model fairly well. Combining the GW scheme with density functional theory and a Wannier function basis set, we illustrate the impact of correlations by computing the I-V characteristics of a hydrogen molecule between two Pt chains. Our results indicate that self-consistency is fundamental for the calculated currents, but that it tends to wash out satellite structures in the spectral function.Comment: 5 pages, 4 figure

Developing the conditions for education for citizenship in higher education (CiCe network report)

The key questions surrounding education for citizenship in higher education are what is education for, what are universities for, and what values should education systems aim to develop in young people? These raise complex issues. As these are such challenging questions and asthere is little agreement about them, this raises for the public,students, academics and educationists, as many issues as definitiveanswers. Nearly all of us who chose education as a career did so tomake a difference; not just degree results, but to the lives andaspirations of young people and society as a whole. Thus, althoughwe champion the development of critical abilities, the skills ofenquiry and questioning, activity based approaches to learning andthe notion of rights as something to be cherished, this is not in itselfmerely a chronicle. It is to suggest that a mixture of creativecontent, ethos and a participatory, consultative, democratic approachin the framework of macro and micro improvements can lead tobetter, deeper learning and crucially a fairer and more just society

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

Excitons in boron nitride nanotubes: dimensionality effects

We show that the optical absorption spectra of boron nitride (BN) nanotubes are dominated by strongly bound excitons. Our first-principles calculations indicate that the binding energy for the first and dominant excitonic peak depends sensitively on the dimensionality of the system, varying from 0.7 eV in bulk hexagonal BN via 2.1 eV in the single sheet of BN to more than 3 eV in the hypothetical (2,2) tube. The strongly localized nature of this exciton dictates the fast convergence of its binding energy with increasing tube diameter towards the sheet value. The absolute position of the first excitonic peak is almost independent of the tube radius and system dimensionality. This provides an explanation for the observed "optical gap" constancy for different tubes and bulk hBN [R. Arenal et al., to appear in Phys. Rev. Lett. (2005)].Comment: 5 pages, 2 figure

Momentum-Resolved View of Electron-Phonon Coupling in Multilayer WSe2_2

We investigate the interactions of photoexcited carriers with lattice vibrations in thin films of the layered transition metal dichalcogenide (TMDC) WSe$_2$. Employing femtosecond electron diffraction with monocrystalline samples and first principle density functional theory calculations, we obtain a momentum-resolved picture of the energy-transfer from excited electrons to phonons. The measured momentum-dependent phonon population dynamics are compared to first principle calculations of the phonon linewidth and can be rationalized in terms of electronic phase-space arguments. The relaxation of excited states in the conduction band is dominated by intervalley scattering between $\Sigma$ valleys and the emission of zone-boundary phonons. Transiently, the momentum-dependent electron-phonon coupling leads to a non-thermal phonon distribution, which, on longer timescales, relaxes to a thermal distribution via electron-phonon and phonon-phonon collisions. Our results constitute a basis for monitoring and predicting out of equilibrium electrical and thermal transport properties for nanoscale applications of TMDCs

Prime numbers, quantum field theory and the Goldbach conjecture

Motivated by the Goldbach conjecture in Number Theory and the abelian bosonization mechanism on a cylindrical two-dimensional spacetime we study the reconstruction of a real scalar field as a product of two real fermion (so-called \textit{prime}) fields whose Fourier expansion exclusively contains prime modes. We undertake the canonical quantization of such prime fields and construct the corresponding Fock space by introducing creation operators $b_{p}^{\dag}$ --labeled by prime numbers $p$-- acting on the vacuum. The analysis of our model, based on the standard rules of quantum field theory and the assumption of the Riemann hypothesis, allow us to prove that the theory is not renormalizable. We also comment on the potential consequences of this result concerning the validity or breakdown of the Goldbach conjecture for large integer numbers.Comment: 20 pages in A4 format, 2 figure

Are there really cooper pairs and persistent currents in aromatic molecules?

arXiv.orgOver 20 years ago, one of us suggested the title was affirmative. In 2012, Cooper pairs were identified in several, but not all >aromatic> compounds tested, benzene being one. This manuscript discusses the formation of three time-reversed pairs of states forming pseudobosons (high energy Cooper pairs) in benzene at room temperature. The large stabilization in energy that results is the additive effect of energy gaps of an s wave state and a charge density wave permitting the pseudobosons to exist at room temperature. The overall result of these interactions is three pseudobosons occupying the lowest boson state and the positions of the carbon nuclei are optimum by forming a perfect hexagon. The possibility of a persistent current exists; detection might not be easy.Peer Reviewe

The exact Hohenberg-Kohn functional for a lattice model

Trabajo presentado al: "Deutsche Physikalische Gesellschaft Spring Meeting" celebrado en Dresden (Alemania) del 30 de marzo al 4 de Abril de 2014.Standard local exchange-correlation and semi-local functionals in ground-state density functional theory are known for their shortcomings in describing correct charge transfer, dissociation energies of molecular ions, and barriers of chemical reactions. To understand the failures of approximate functionals and to gain insight into the behavior of the exact functional, we investigate the exact solution of the many-body Schrödinger equation for a lattice model. Using exact diagonalization, we explicitely construct the exact Hohenberg-Kohn functional and the mapping from densities to wavefunctions. Besides the normal inter-system derivative discontinuity widely discussed in the density-functional theory community, we observe a new feature of the exact functional in the low-density limit. This "intra-system derivative discontinuity" resembles the inter-system derivative discontinuity, but is within the system. The description of many physical phenomena linked to charge-transfer processes (both in the static and dynamical regimes) require a proper account of this "intra-system derivative discontinuity".Peer reviewe

Identifying communities by influence dynamics in social networks

Communities are not static; they evolve, split and merge, appear and disappear, i.e. they are product of dynamical processes that govern the evolution of the network. A good algorithm for community detection should not only quantify the topology of the network, but incorporate the dynamical processes that take place on the network. We present a novel algorithm for community detection that combines network structure with processes that support creation and/or evolution of communities. The algorithm does not embrace the universal approach but instead tries to focus on social networks and model dynamic social interactions that occur on those networks. It identifies leaders, and communities that form around those leaders. It naturally supports overlapping communities by associating each node with a membership vector that describes node's involvement in each community. This way, in addition to overlapping communities, we can identify nodes that are good followers to their leader, and also nodes with no clear community involvement that serve as a proxy between several communities and are equally as important. We run the algorithm for several real social networks which we believe represent a good fraction of the wide body of social networks and discuss the results including other possible applications.Comment: 10 pages, 6 figure