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

Initialization by measurement of a two-qubit superconducting circuit

We demonstrate initialization by joint measurement of two transmon qubits in 3D circuit quantum electrodynamics. Homodyne detection of cavity transmission is enhanced by Josephson parametric amplification to discriminate the two-qubit ground state from single-qubit excitations non-destructively and with 98.1% fidelity. Measurement and postselection of a steady-state mixture with 4.7% residual excitation per qubit achieve 98.8% fidelity to the ground state, thus outperforming passive initialization.Comment: 5 pages, 4 figures, and Supplementary Information (7 figures, 1 table

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

Long-range interactions and the sign of natural amplitudes in two-electron systems

In singlet two-electron systems the natural occupation numbers of the one-particle reduced density matrix are given as squares of the natural amplitudes which are defined as the expansion coefficients of the two-electron wave function in a natural orbital basis. In this work we relate the sign of the natural amplitudes to the nature of the two-body interaction. We show that long-range Coulomb-type interactions are responsible for the appearance of positive amplitudes and give both analytical and numerical examples that illustrate how the long-distance structure of the wave function affects these amplitudes. We further demonstrate that the amplitudes show an avoided crossing behavior as function of a parameter in the Hamiltonian and use this feature to show that these amplitudes never become zero, except for special interactions in which infinitely many of them can become zero simultaneously when changing the interaction strength. This mechanism of avoided crossings provides an alternative argument for the non-vanishing of the natural occupation numbers in Coulomb systems.Comment: 10 pages, 4 figure

Time correlations in a confined magnetized free-electron gas

The time-dependent pair correlation functions for a degenerate ideal quantum gas of charged particles in a uniform magnetic field are studied on the basis of equilibrium statistics. In particular, the influence of a flat hard wall on the correlations is investigated, both for a perpendicular and a parallel orientation of the wall with respect to the field. The coherent and incoherent parts of the time-dependent structure function in position space are determined from an expansion in terms of the eigenfunctions of the one-particle Hamiltonian. For the bulk of the system, the intermediate scattering function and the dynamical structure factor are derived by taking successive Fourier transforms. In the vicinity of the wall the time-dependent coherent structure function is found to decay faster than in the bulk. For coinciding positions near the wall the form of the structure function turns out to be independent of the orientation of the wall. Numerical results are shown to corroborate these findings.Comment: 25 pages, 14 figures, to be published in Journal of Physics

Global fixed point proof of time-dependent density-functional theory

We reformulate and generalize the uniqueness and existence proofs of time-dependent density-functional theory. The central idea is to restate the fundamental one-to-one correspondence between densities and potentials as a global fixed point question for potentials on a given time-interval. We show that the unique fixed point, i.e. the unique potential generating a given density, is reached as the limiting point of an iterative procedure. The one-to-one correspondence between densities and potentials is a straightforward result provided that the response function of the divergence of the internal forces is bounded. The existence, i.e. the v-representability of a density, can be proven as well provided that the operator norms of the response functions of the members of the iterative sequence of potentials have an upper bound. The densities under consideration have second time-derivatives that are required to satisfy a condition slightly weaker than being square-integrable. This approach avoids the usual restrictions of Taylor-expandability in time of the uniqueness theorem by Runge and Gross [Phys.Rev.Lett.52, 997 (1984)] and of the existence theorem by van Leeuwen [Phys.Rev.Lett. 82, 3863 (1999)]. Owing to its generality, the proof not only answers basic questions in density-functional theory but also has potential implications in other fields of physics.Comment: 4 pages, 1 figur

Attempted [2]Catenane Synthesis via a Quasi[1]catenane by a Templated Backfolding Strategy

A templated backfolding concept to construct a [2]catenane was attempted via a quasi[1]catenane showing an inverted spiro geometry. The template is covalently connected to the ketal-connected semi-perpendicular-arranged linear precursors and spatially directs the sterically congested backfolding macrocyclizations that are required to give a quasi[1]catenane. So far, we are unable to hydrolyze the cyclic ketal to liberate the [2]catenane

Normal modes of a quasi-one-dimensional multi-chain complex plasma

We studied equally charged particles, suspended in a complex plasma, which move in a plane and interact with a screened Coulomb potential (Yukawa type) and with an additional external confining parabolic potential in one direction, that makes the system quasi-one-dimensional (Q1D). The normal modes of the system are studied in the presence of dissipation. We also investigated how a perpendicular magnetic field couples the phonon modes with each other. Two different ways of exciting the normal modes are discussed: 1) a uniform excitation of the Q1D lattice, and 2) a local forced excitation of the system in which one particle is driven by e.g. a laser. Our results are in very good agreement with recent experimental findings on a finite single chain system (Phys. Rev. Lett. {\bf 91}, 255003 (2003)). Predictions are made for the normal modes of multi-chain structures in the presence of damping.Comment: 15 pages, 14 figures, accepted for publication on PR

Evidence for nonhadronic degrees of freedom in the transverse mass spectra of kaons from relativistic nucleus-nucleus collisions?

We investigate transverse hadron spectra from relativistic nucleus-nucleus collisions which reflect important aspects of the dynamics - such as the generation of pressure - in the hot and dense zone formed in the early phase of the reaction. Our analysis is performed within two independent transport approaches (HSD and UrQMD) that are based on quark, diquark, string and hadronic degrees of freedom. Both transport models show their reliability for elementary $pp$ as well as light-ion (C+C, Si+Si) reactions. However, for central Au+Au (Pb+Pb) collisions at bombarding energies above $\sim$ 5 A$\cdot$GeV the measured $K^{\pm}$ transverse mass spectra have a larger inverse slope parameter than expected from the calculation. Thus the pressure generated by hadronic interactions in the transport models above $\sim$ 5 A$\cdot$GeV is lower than observed in the experimental data. This finding shows that the additional pressure - as expected from lattice QCD calculations at finite quark chemical potential and temperature - is generated by strong partonic interactions in the early phase of central Au+Au (Pb+Pb) collisions.Comment: 4 pages, 3 figures,discussions extended, references added, to be published in Phys. Rev. Let