Conserving Approximations in Time-Dependent Density Functional Theory

In the present work we propose a theory for obtaining successively better approximations to the linear response functions of time-dependent density or current-density functional theory. The new technique is based on the variational approach to many-body perturbation theory (MBPT) as developed during the sixties and later expanded by us in the mid nineties. Due to this feature the resulting response functions obey a large number of conservation laws such as particle and momentum conservation and sum rules. The quality of the obtained results is governed by the physical processes built in through MBPT but also by the choice of variational expressions. We here present several conserving response functions of different sophistication to be used in the calculation of the optical response of solids and nano-scale systems.Comment: 11 pages, 4 figures, revised versio

A fast 2D image reconstruction algorithm from 1D data for the Gaia mission

A fast 2-dimensional image reconstruction method is presented, which takes as input 1-dimensional data acquired from scans across a central source in different orientations. The resultant reconstructed images do not show artefacts due to non-uniform coverage in the orientations of the scans across the central source, and are successful in avoiding a high background due to contamination of the flux from the central source across the reconstructed image. Due to the weighting scheme employed this method is also naturally robust to hot pixels. This method was developed specifically with Gaia data in mind, but should be useful in combining data with mismatched resolutions in different directions.Comment: accepted (18 pages, 13 figures) will appear in Experimental Astronom

From Hipparcos to Gaia

The measurement of the positions, distances, motions and luminosities of stars represents the foundations of modern astronomical knowledge. Launched at the end of the eighties, the ESA Hipparcos satellite was the first space mission dedicated to such measurements. Hipparcos improved position accuracies by a factor of 100 compared to typical ground-based results and provided astrometric and photometric multi-epoch observations of 118,000 stars over the entire sky. The impact of Hipparcos on astrophysics has been extremely valuable and diverse. Building on this important European success, the ESA Gaia cornerstone mission promises an even more impressive advance. Compared to Hipparcos, it will bring a gain of a factor 50 to 100 in position accuracy and of a factor of 10,000 in star number, collecting photometric, spectrophotometric and spectroscopic data for one billion celestial objects. During its 5-year flight, Gaia will measure objects repeatedly, up to a few hundred times, providing an unprecedented database to study the variability of all types of celestial objects. Gaia will bring outstanding contributions, directly or indirectly, to most fields of research in astrophysics, such as the study of our Galaxy and of its stellar constituents, the search for planets outside the solar system.Comment: 6 pages. New Horizons in Time Domain Astronomy Proceedings IAU Symposium No. 285, 2012, E. Griffin, B. Hanisch & R. Seaman, ed

Wick Theorem for General Initial States

We present a compact and simplified proof of a generalized Wick theorem to calculate the Green's function of bosonic and fermionic systems in an arbitrary initial state. It is shown that the decomposition of the non-interacting $n$-particle Green's function is equivalent to solving a boundary problem for the Martin-Schwinger hierarchy; for non-correlated initial states a one-line proof of the standard Wick theorem is given. Our result leads to new self-energy diagrams and an elegant relation with those of the imaginary-time formalism is derived. The theorem is easy to use and can be combined with any ground-state numerical technique to calculate time-dependent properties.Comment: 9 pages, 5 figure; extended version published in Phys. Rev.

Correlation effects in bistability at the nanoscale: steady state and beyond

The possibility of finding multistability in the density and current of an interacting nanoscale junction coupled to semi-infinite leads is studied at various levels of approximation. The system is driven out of equilibrium by an external bias and the non-equilibrium properties are determined by real-time propagation using both time-dependent density functional theory (TDDFT) and many-body perturbation theory (MBPT). In TDDFT the exchange-correlation effects are described within a recently proposed adiabatic local density approximation (ALDA). In MBPT the electron-electron interaction is incorporated in a many-body self-energy which is then approximated at the Hartree-Fock (HF), second-Born (2B) and GW level. Assuming the existence of a steady-state and solving directly the steady-state equations we find multiple solutions in the HF approximation and within the ALDA. In these cases we investigate if and how these solutions can be reached through time evolution and how to reversibly switch between them. We further show that for the same cases the inclusion of dynamical correlation effects suppresses bistability.Comment: 13 pages, 12 figure

Kadanoff-Baym approach to time-dependent quantum transport in AC and DC fields

We have developed a method based on the embedded Kadanoff-Baym equations to study the time evolution of open and inhomogeneous systems. The equation of motion for the Green's function on the Keldysh contour is solved using different conserving many-body approximations for the self-energy. Our formulation incorporates basic conservation laws, such as particle conservation, and includes both initial correlations and initial embedding effects, without restrictions on the time-dependence of the external driving field. We present results for the time-dependent density, current and dipole moment for a correlated tight binding chain connected to one-dimensional non-interacting leads exposed to DC and AC biases of various forms. We find that the self-consistent 2B and GW approximations are in extremely good agreement with each other at all times, for the long-range interactions that we consider. In the DC case we show that the oscillations in the transients can be understood from interchain and lead-chain transitions in the system and find that the dominant frequency corresponds to the HOMO-LUMO transition of the central wire. For AC biases with odd inversion symmetry odd harmonics to high harmonic order in the driving frequency are observed in the dipole moment, whereas for asymmetric applied bias also even harmonics have considerable intensity. In both cases we find that the HOMO-LUMO transition strongly mixes with the harmonics leading to harmonic peaks with enhanced intensity at the HOMO-LUMO transition energy.Comment: 16 pages, 9 figures. Submitted at "Progress in Nonequilibrium Green's Functions IV" conferenc

On the Executability of Interactive Computation

The model of interactive Turing machines (ITMs) has been proposed to characterise which stream translations are interactively computable; the model of reactive Turing machines (RTMs) has been proposed to characterise which behaviours are reactively executable. In this article we provide a comparison of the two models. We show, on the one hand, that the behaviour exhibited by ITMs is reactively executable, and, on the other hand, that the stream translations naturally associated with RTMs are interactively computable. We conclude from these results that the theory of reactive executability subsumes the theory of interactive computability. Inspired by the existing model of ITMs with advice, which provides a model of evolving computation, we also consider RTMs with advice and we establish that a facility of advice considerably upgrades the behavioural expressiveness of RTMs: every countable transition system can be simulated by some RTM with advice up to a fine notion of behavioural equivalence.Comment: 15 pages, 0 figure

Numerical simulations on the motion of atoms travelling through a standing-wave light field

The motion of metastable helium atoms travelling through a standing light wave is investigated with a semi-classical numerical model. The results of a calculation including the velocity dependence of the dipole force are compared with those of the commonly used approach, which assumes a conservative dipole force. The comparison is made for two atom guiding regimes that can be used for the production of nanostructure arrays; a low power regime, where the atoms are focused in a standing wave by the dipole force, and a higher power regime, in which the atoms channel along the potential minima of the light field. In the low power regime the differences between the two models are negligible and both models show that, for lithography purposes, pattern widths of 150 nm can be achieved. In the high power channelling regime the conservative force model, predicting 100 nm features, is shown to break down. The model that incorporates velocity dependence, resulting in a structure size of 40 nm, remains valid, as demonstrated by a comparison with quantum Monte-Carlo wavefunction calculations.Comment: 9 pages, 4 figure

Many-body Green's function theory for electron-phonon interactions: the Kadanoff-Baym approach to spectral properties of the Holstein dimer

We present a Kadanoff-Baym formalism to study time-dependent phenomena for systems of interacting electrons and phonons in the framework of many-body perturbation theory. The formalism takes correctly into account effects of the initial preparation of an equilibrium state, and allows for an explicit time-dependence of both the electronic and phononic degrees of freedom. The method is applied to investigate the charge neutral and non-neutral excitation spectra of a homogeneous, two-site, two-electron Holstein model. This is an extension of a previous study of the ground state properties in the Hartree (H), partially self-consistent Born (Gd) and fully self-consistent Born (GD) approximations published in Ref. [arXiv:1403.2968]. We show that choosing a homogeneous ground state solution leads to unstable dynamics for a sufficiently strong interaction, and that allowing a symmetry-broken state prevents this. The instability is caused by the bifurcation of the ground state and understood physically to be connected with the bipolaronic crossover of the exact system. This mean-field instability persists in the partially self-consistent Born approximation but is not found for the fully self-consistent Born approximation. By understanding the stability properties, we are able to study the linear response regime by calculating the density-density response function by time-propagation. This functions amounts to a solution of the Bethe-Salpeter equation with a sophisticated kernel. The results indicate that none of the approximations is able to describe the response function during or beyond the bipolaronic crossover for the parameters investigated. Overall, we provide an extensive discussion on when the approximations are valid, and how they fail to describe the studied exact properties of the chosen model system.Comment: 12 figure