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

Strongly coupled modes in a weakly driven micromechanical resonator

We demonstrate strong coupling between the flexural vibration modes of a clamped-clamped micromechanical resonator vibrating at low amplitudes. This coupling enables the direct measurement of the frequency response via amplitude- and phase modulation schemes using the fundamental mode as a mechanical detector. In the linear regime, a frequency shift of $\mathrm{0.8\,Hz}$ is observed for a mode with a line width of $\mathrm{5.8\,Hz}$ in vacuum. The measured response is well-described by the analytical model based on the Euler-Bernoulli beam including tension. Calculations predict an upper limit for the room-temperature Q-factor of $\mathrm{4.5\times10^5}$ for our top-down fabricated micromechanical beam resonators.Comment: 9 pages, 2 figure

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

Compact two-electron wave function for bond dissociation and Van der Waals interactions: A natural amplitude assessment

Electron correlations in molecules can be divided in short range dynamical correlations, long range Van der Waals type interactions and near degeneracy static correlations. In this work we analyze for a one-dimensional model of a two-electron system how these three types of correlations can be incorporated in a simple wave function of restricted functional form consisting of an orbital product multiplied by a single correlation function $f(r_{12})$ depending on the interelectronic distance $r_{12}$. Since the three types of correlations mentioned lead to different signatures in terms of the natural orbital (NO) amplitudes in two-electron systems we make an analysis of the wave function in terms of the NO amplitudes for a model system of a diatomic molecule. In our numerical implementation we fully optimize the orbitals and the correlation function on a spatial grid without restrictions on their functional form. Due to this particular form of the wave function, we can prove that none of the amplitudes vanishes and moreover that it displays a distinct sign pattern and a series of avoided crossings as a function of the bond distance in agreement with the exact solution. This shows that the wave function Ansatz correctly incorporates the long range Van der Waals interactions. We further show that the approximate wave function gives an excellent binding curve and is able to describe static correlations. We show that in order to do this the correlation function $f(r_{12})$ needs to diverge for large $r_{12}$ at large internuclear distances while for shorter bond distances it increases as a function of $r_{12}$ to a maximum value after which it decays exponentially. We further give a physical interpretation of this behavior.Comment: 16 pages, 13 figure

National scientific capabilities and technological performance: An exploration of emerging industrial relevant research domains.

Today's theories and models on innovation stress the importance of scientific capabilities and science-technology proximity, especially in new emerging fields of economic activity. In this contribution we examine the relationship between national scientific capabilities, the science intensity of technology and technological performance within six promising industrial fields. Our findings reveal that national technological performance is positively associated with scientific capabilities. Countries performing better on a technological level are characterized both by larger numbers of publications and by numbers of involved institutions that exceed average expected values. The latter observation holds for both companies and knowledge generating institutes actively involved in scientific activities. As such, our findings seem to suggest beneficial effects of scientific capabilities shouldered by a multitude of organizations. In addition, higher numbers of patent activity coincide with higher levels of science intensity pointing out the relevance of science 'proximity' when developing technology in newer, emerging fields. Limitations and directions for further research are discussed.Performance; Research; Theory; Models; Model; Innovation; Field; Science; Intensity; Technology; Country; Expected; Value; Companies; Knowledge; Effects;

Combining Hebbian and reinforcement learning in a minibrain model

A toy model of a neural network in which both Hebbian learning and reinforcement learning occur is studied. The problem of `path interference', which makes that the neural net quickly forgets previously learned input-output relations is tackled by adding a Hebbian term (proportional to the learning rate $\eta$) to the reinforcement term (proportional to $\rho$) in the learning rule. It is shown that the number of learning steps is reduced considerably if $1/4 < \eta/\rho < 1/2$, i.e., if the Hebbian term is neither too small nor too large compared to the reinforcement term

A charged particle in a magnetic field - Jarzynski Equality

We describe some solvable models which illustrate the Jarzynski theorem and related fluctuation theorems. We consider a charged particle in the presence of magnetic field in a two dimensional harmonic well. In the first case the centre of the harmonic potential is translated with a uniform velocity, while in the other case the particle is subjected to an ac force. We show that Jarzynski identity complements Bohr-van Leeuwen theorem on the absence of diamagnetism in equilibrium classical system.Comment: 5 pages, minor corrections made and journal reference adde

Optimising the multiplex factor of the frequency domain multiplexed readout of the TES-based microcalorimeter imaging array for the X-IFU instrument on the Athena Xray observatory

Athena is a space-based X-ray observatory intended for exploration of the hot and energetic universe. One of the science instruments on Athena will be the X-ray Integrated Field Unit (X-IFU), which is a cryogenic X-ray spectrometer, based on a large cryogenic imaging array of Transition Edge Sensors (TES) based microcalorimeters operating at a temperature of 100mK. The imaging array consists of 3800 pixels providing 2.5 eV spectral resolution, and covers a field of view with a diameter of of 5 arc minutes. Multiplexed readout of the cryogenic microcalorimeter array is essential to comply with the cooling power and complexity constraints on a space craft. Frequency domain multiplexing has been under development for the readout of TES-based detectors for this purpose, not only for the X-IFU detector arrays but also for TES-based bolometer arrays for the Safari instrument of the Japanese SPICA observatory. This paper discusses the design considerations which are applicable to optimise the multiplex factor within the boundary conditions as set by the space craft. More specifically, the interplay between the science requirements such as pixel dynamic range, pixel speed, and cross talk, and the space craft requirements such as the power dissipation budget, available bandwidth, and electromagnetic compatibility will be discussed

Total energies from variational functionals of the Green function and the renormalized four-point vertex

We derive variational expressions for the grand potential or action in terms of the many-body Green function $G$ which describes the propagation of particles and the renormalized four-point vertex $\Gamma$ which describes the scattering of two particles in many-body systems. The main ingredient of the variational functionals is a term we denote as the $\Xi$-functional which plays a role analogously to the usual $\Phi$-functional studied by Baym (G.Baym, Phys.Rev. 127, 1391 (1962)) in connection with the conservation laws in many-body systems. We show that any $\Xi$-derivable theory is also $\Phi$-derivable and therefore respects the conservation laws. We further set up a computational scheme to obtain accurate total energies from our variational functionals without having to solve computationally expensive sets of self-consistent equations. The input of the functional is an approximate Green function $\tilde{G}$ and an approximate four-point vertex $\tilde{\Gamma}$ obtained at a relatively low computational cost. The variational property of the functional guarantees that the error in the total energy is only of second order in deviations of the input Green function and vertex from the self-consistent ones that make the functional stationary. The functionals that we will consider for practical applications correspond to infinite order summations of ladder and exchange diagrams and are therefore particularly suited for applications to highly correlated systems. Their practical evaluation is discussed in detail.Comment: 21 pages, 10 figures. Physical Review B (accepted

Особливості формування етнічного складу селянської верстви Степового Побужжя

In this short paper we sketch a brief introduction to our Krimp algorithm. Moreover, we briefly discuss some of the large body of follow up research. Pointers to the relevant papers are provided in the bibliography