Conservation Properties in the Time-Dependent Hartree Fock Theory

We discuss the conservation of angular momentum in nuclear time-dependent Hartree-Fock calculations for a numerical representation of wave functions and potentials on a three-dimensional cartesian grid. Free rotation of a deformed nucleus performs extremely well even for relatively coarse spatial grids. Heavy ion collisions produce a highly excited compound system associated with substantial nucleon emission. These emitted nucleons reach the bounds of the numerical box which leads to a decrease of angular momentum. We discuss strategies to distinguish the physically justified loss from numerical artifacts.Comment: 4 page

Exploration of dynamical regimes of irradiated small protonated water clusters

We explore from a theoretical perspective the dynamical response of small water clusters, (H$_2$O)$_n$H$_3$O$^+$ with $n=1,2,3$, to a short laser pulse for various frequencies, from infrared (IR) to ultra-violet (UV) and intensities (from $6\times10^{13}$ W/cm$^2$ to $5\times10^{14}$ W/cm$^2$). To that end, we use time-dependent local-density approximation for the electrons, coupled to molecular dynamics for the atomic cores (TDLDA-MD). The local-density approximation is augmented by a self-interaction correction (SIC) to allow for a correct description of electron emission. For IR frequencies, we see a direct coupling of the laser field to the very light H$^+$ ions in the clusters. Resonant coupling (in the UV) and/or higher intensities lead to fast ionization with subsequent Coulomb explosion. The stability against Coulomb pressure increases with system size. Excitation to lower ionization stages induced strong ionic vibrations. These maintain rather harmonic pattern in spite of the sizeable amplitudes (often 10% of the bond length).Comment: accepted in Eur. J. Phys.

Time resolved fission in metal clusters

We explore from a theoretical point of view pump and probe (P&P) analysis for fission of metal clusters where probe pulses are generalized to allow for scanning various frequencies. We show that it is possible to measure the time the system needs to develop to scission. This is achieved by a proper choice of both delay and frequency of the probe pulse. A more detailed analysis even allows to access the various intermediate stages of the fission process.Comment: 4 pages, 4 figure

Potential energy surfaces of superheavy nuclei

We investigate the structure of the potential energy surfaces of the superheavy nuclei 258Fm, 264Hs, (Z=112,N=166), (Z=114,N=184), and (Z=120,N=172) within the framework of self-consistent nuclear models, i.e. the Skyrme-Hartree-Fock approach and the relativistic mean-field model. We compare results obtained with one representative parametrisation of each model which is successful in describing superheavy nuclei. We find systematic changes as compared to the potential energy surfaces of heavy nuclei in the uranium region: there is no sufficiently stable fission isomer any more, the importance of triaxial configurations to lower the first barrier fades away, and asymmetric fission paths compete down to rather small deformation. Comparing the two models, it turns out that the relativistic mean-field model gives generally smaller fission barriers.Comment: 8 pages RevTeX, 6 figure

Infrared electron modes in light deformed clusters

Infrared quadrupole modes (IRQM) of the valence electrons in light deformed sodium clusters are studied by means of the time-dependent local-density approximation (TDLDA). IRQM are classified by angular momentum components $\lambda\mu =$20, 21 and 22 whose $\mu$ branches are separated by cluster deformation. In light clusters with a low spectral density, IRQM are unambiguously related to specific electron-hole excitations, thus giving access to the single-electron spectrum near the Fermi surface (HOMO-LUMO region). Most of IRQM are determined by cluster deformation and so can serve as a sensitive probe of the deformation effects in the mean field. The IRQM branch $\lambda\mu =$21 is coupled with the magnetic scissors mode, which gives a chance to detect the latter. We discuss two-photon processes, Raman scattering (RS), stimulated emission pumping (SEP), and stimulated adiabatic Raman passage (STIRAP), as the relevant tools to observe IRQM. A new method to detect the IRQM population in clusters is proposed.Comment: 22 pages, 6 figure

A sugar beet chlorophyll a/b binding protein promoter void of G-box like elements confers strong and leaf specific reporter gene expression in transgenic sugar beet

BACKGROUND: Modification of leaf traits in sugar beet requires a strong leaf specific promoter. With such a promoter, expression in taproots can be avoided which may otherwise take away available energy resources for sugar accumulation. RESULTS: Suppression Subtractive Hybridization (SSH) was utilized to generate an enriched and equalized cDNA library for leaf expressed genes from sugar beet. Fourteen cDNA fragments corresponding to thirteen different genes were isolated. Northern blot analysis indicates the desired tissue specificity of these genes. The promoters for two chlorophyll a/b binding protein genes (Bvcab11 and Bvcab12) were isolated, linked to reporter genes, and transformed into sugar beet using promoter reporter gene fusions. Transient and transgenic analysis indicate that both promoters direct leaf specific gene expression. A bioinformatic analysis revealed that the Bvcab11 promoter is void of G-box like regulatory elements with a palindromic ACGT core sequence. The data indicate that the presence of a G-box element is not a prerequisite for leaf specific and light induced gene expression in sugar beet. CONCLUSIONS: This work shows that SSH can be successfully employed for the identification and subsequent isolation of tissue specific sugar beet promoters. These promoters are shown to drive strong leaf specific gene expression in transgenic sugar beet. The application of these promoters for expressing resistance improving genes against foliar diseases is discussed

Violation of the `Zero-Force Theorem' in the time-dependent Krieger-Li-Iafrate approximation

We demonstrate that the time-dependent Krieger-Li-Iafrate approximation in combination with the exchange-only functional violates the `Zero-Force Theorem'. By analyzing the time-dependent dipole moment of Na5 and Na9+, we furthermore show that this can lead to an unphysical self-excitation of the system depending on the system properties and the excitation strength. Analytical aspects, especially the connection between the `Zero-Force Theorem' and the `Generalized-Translation Invariance' of the potential, are discussed.Comment: 5 pages, 4 figure

Inferring Energy Bounds via Static Program Analysis and Evolutionary Modeling of Basic Blocks

The ever increasing number and complexity of energy-bound devices (such as the ones used in Internet of Things applications, smart phones, and mission critical systems) pose an important challenge on techniques to optimize their energy consumption and to verify that they will perform their function within the available energy budget. In this work we address this challenge from the software point of view and propose a novel parametric approach to estimating tight bounds on the energy consumed by program executions that are practical for their application to energy verification and optimization. Our approach divides a program into basic (branchless) blocks and estimates the maximal and minimal energy consumption for each block using an evolutionary algorithm. Then it combines the obtained values according to the program control flow, using static analysis, to infer functions that give both upper and lower bounds on the energy consumption of the whole program and its procedures as functions on input data sizes. We have tested our approach on (C-like) embedded programs running on the XMOS hardware platform. However, our method is general enough to be applied to other microprocessor architectures and programming languages. The bounds obtained by our prototype implementation can be tight while remaining on the safe side of budgets in practice, as shown by our experimental evaluation.Comment: Pre-proceedings paper presented at the 27th International Symposium on Logic-Based Program Synthesis and Transformation (LOPSTR 2017), Namur, Belgium, 10-12 October 2017 (arXiv:1708.07854). Improved version of the one presented at the HIP3ES 2016 workshop (v1): more experimental results (added benchmark to Table 1, added figure for new benchmark, added Table 3), improved Fig. 1, added Fig.

Self-Consistent Density-Functional Embedding: A Novel Approach for Density-Functional Approximations

In the present work, we introduce a self-consistent density-functional embedding technique, which leaves the realm of standard energy-functional approaches in density functional theory and targets directly the density-to-potential mapping that lies at its heart. Inspired by the density matrix embedding theory, we project the full system onto a set of small interacting fragments that can be solved accurately. Based on the rigorous relation of density and potential in density functional theory, we then invert the fragment densities to local potentials. Combining these results in a continuous manner provides an update for the Kohn–Sham potential of the full system, which is then used to update the projection. We benchmark our approach for molecular bond stretching in one and two dimensions and show that, in these cases, the scheme converges to accurate approximations for densities and Kohn–Sham potentials. We demonstrate that the known steps and peaks of the exact exchange-correlation potential are reproduced by our method with remarkable accuracy

Dynamics of metal clusters in rare gas clusters

We investigate the dynamics of Na clusters embedded in Ar matrices. We use a hierarchical approach, accounting microscopically for the cluster's degrees of freedom and more coarsely for the matrix. The dynamical polarizability of the Ar atoms and the strong Pauli-repulsion exerted by the Ar-electrons are taken into account. We discuss the impact of the matrix on the cluster gross properties and on its optical response. We then consider a realistic case of irradiation by a moderately intense laser and discuss the impact of the matrix on the hindrance of the explosion, as well as a possible pump probe scenario for analyzing dynamical responses.Comment: Proceedings of the 30th International Workshop on Condensed Matter Theories, Dresden, June 05 - 10, 2006, World Scientific. 3 figure