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arXiv2014

Full correlation single-particle positron potentials for a positron and a positronium interacting with atoms

In this work we define single-particle potentials for a positron and a positronium atom interacting with light atoms (H, He, Li and Be) by inverting a single-particle Schrödinger equation. For this purpose, we use accurate energies and positron densities obtained from the many-body wavefunction of the corresponding positronic systems. The introduced potentials describe the exact correlations for the calculated systems including the formation of a positronium atom. We show that the scattering lengths and the low-energy s-wave phase shifts from accurate many-body calculations are well accounted for by the introduced potential. We also calculate self-consistent two-component density-functional theory positron potentials and densities for the bound positronic systems within the local density approximation. They are in a very good agreement with the many-body results, provided that the finite-positron-density electron-positron correlation potential is used, and they can also describe systems comprising a positronium atom. We argue that the introduced single-particle positron potentials defined for single molecules are transferable to the condensed phase when the inter-molecular interactions are weak. When this condition is fulfilled, the total positron potential can be constructed in a good approximation as the superposition of the molecular potentials.

physics.atm-clus↗

arXiv2014

Ground and excited state properties of the polar and paramagnetic RbSr molecule: a comparative study

This paper deals with the electronic structure of RbSr, a molecule possessing both a permanent magnetic and electric dipole moment in its own frame allowing its manipulation with external fields. Two complementary ab-initio approaches are used for the ground and lowest excited states: first, an approach relying on optimized effective core potentials with core polarization potentials based on a full configuration interaction involving three valence electrons, and second, an approach using a small-size effective core potential with 19 correlated electrons in the framework of coupled-cluster theory. We have found excellent agreement between these two approaches for the ground state properties including the permanent dipole moment. We have focused on studies of excited states correlated to the two lowest asymptotes Rb(5p)+Sr(5s) and Rb(5s)+Sr(5s5p) relevant for ongoing experiments on quantum degenerate gases. We present also the Hund c) case potential curves obtained using atomic spin-orbit constants. These potential curves are an excellent starting point for experimental studies of molecular structure of RbSr using high-resolution spectroscopy.

physics.chem-ph↗

arXiv2014

Time-Dependent Density-Functional Theory of Strong-Field Ionization of Atoms under Soft X-Rays

We demonstrate the capabilities of time-dependent density functional theory (TDDFT) for strong-field, short wavelength (soft X-ray) physics, as compared to a formalism based on rate equations. We find that TDDFT provides a very good description of the total and individual ionization yields for Ne and Ar atoms exposed to strong laser pulses. We assess the reliability of different adiabatic density functionals and conclude that an accurate description of long-range interactions by the exchange and correlation potential is crucial for obtaining the correct ionization yield over a wide range of intensities ($10^{13}$ -- $5 \times 10^{15}$ W/cm$^2$). Our TDDFT calculations disentangle the contribution from each ionization channel based on the Kohn-Sham wavefunctions.

physics.atm-clus↗

arXiv2014

Optical lattices with large scattering length: Using few-body physics to simulate an electron-phonon system

We propose to go beyond the usual Hubbard model description of atoms in optical lattices and show how few-body physics can be used to simulate many-body phenomena, e.g., an electron-phonon system. We take one atomic species to be trapped in a deep optical lattice at full filling and another to be untrapped spin-polarized fermions (which do not see the optical lattice) but has an s-wave contact interaction with the first species. For large positive scattering length on the order of lattice spacing, the usual two-body bound (dimer) states overlap forming giant orbitals extending over the entire lattice, which can be viewed as an "electronic" band for the untrapped species while the trapped atoms become the "ions" with their own on-site dynamics, thereby simulating an electron-phonon system with renormalization of the phonon frequencies and Peierls transitions. This setup requires large scattering lengths but minimises losses, does not need higher bands and adds new degrees of freedom which cannot easily be described in terms of lattice variables, thus opening up intriguing possibilities to explore interesting physics at the interface between few-body and many-body systems.

cond-mat.quant-gas↗

arXiv2018

Real-time dynamics of Auger wavepackets and decays in ultrafast charge migration processes

The Auger decay is a relevant recombination channel during the first few femtoseconds of molecular targets impinged by attosecond XUV or soft X-ray pulses. Including this mechanism in time--dependent simulations of charge--migration processes is a difficult task, and Auger scatterings are often ignored altogether. In this work we present an advance of the current state-of-the-art by putting forward a real--time approach based on nonequilibrium Green's functions suitable for first-principles calculations of molecules with tens of active electrons. To demonstrate the accuracy of the method we report comparisons against accurate grid simulations of one-dimensional systems. We also predict a highly asymmetric profile of the Auger wavepacket, with a long tail exhibiting ripples temporally spaced by the inverse of the Auger energy.

cond-mat.mes-hall↗

arXiv2018

A Coulomb Over-the-Barrier Monte Carlo Simulation to probe Ion-Dimer Collision Dynamics

We present a combined theoretical and experimental study of primary and post-collision mechanisms involved when colliding low energy multiply charged ions with van der Waals dimers. The collision dynamics is investigated using a classical calculation based on the Coulombic Over-the- Barrier Model adapted to rare-gas dimer targets. Despite its simplicity, the model predictions are found in very good agreement with experimental results obtained using COLd Target Recoil Ion Momentum Spectroscopy (COLTRIMS), both for the relative yields of the different relaxation processes and for the associated transverse momentum exchange distributions between the projectile and the target. This agreement shows to which extent van der Waals dimers can be assimilated to independent atoms.

physics.atm-clus↗

arXiv2018

Quantum dynamics of Rb atoms desorbing off the surface of He nanodroplets

The desorption of excited rubidium (Rb) atoms off the surface of helium (He) nanodroplets is studied in detail using femtosecond time-resolved photoion and photoelectron imaging spectroscopy in combination with quantum wave packet simulations. The good agreement of the measured time-dependent velocity distributions with the simulation when exciting the Rb dopant atoms into the 6p-state supports the pseudo-diatomic model (PDM) for the Rb-He droplet interaction, even on the level of quantum wave packet dynamics. Time-resolved photoelectron spectra reveal the partitioning of excitation energy into the dopant and the droplet degrees of freedom.

physics.atm-clus↗

arXiv2018

Frustrated Coulomb explosion of small helium clusters

Almost ten years ago, energetic neutral hydrogen atoms were detected after a strong-field double ionization of H$_2$. This process, called 'frustrated tunneling ionization', occurs when an ionized electron is recaptured after being driven back to its parent ion by the electric field of a femtosecond laser. In the present study we demonstrate that a related process naturally occurs in clusters without the need of an external field: we observe a charge hopping that occurs during a Coulomb explosion of a small helium cluster, which leads to an energetic neutral helium atom. This claim is supported by theoretical evidence. As an analog to 'frustrated tunneling ionization', we term this process 'frustrated Coulomb explosion'.

physics.atm-clus↗

arXiv2018

Analyzing laser-induced alignment of weakly-bound molecular aggregates

The rotational and torsional dynamics of the prototypical floppy $\text{indole}(\text{H}_2\text{O})$ molecular cluster was theoretically and computationally analyzed. The time-dependent Schrödinger equation was solved for a reduced-dimensionality description of the cluster, taking into account overall rotations and the internal rotation of the water moiety. Based on our results, it became clear that coupling between the internal and the overall rotations are small, and that for typical field strengths in alignment and mixed-field orientation experiments the rigid rotor approximation can be employed to describe the investigated dynamics. Furthermore, the parameter space over which this is valid and its boundaries where the coupling of the internal and overall rotation can no longer be neglected were explored.

physics.chem-ph↗

arXiv2018

Non-Markovian dynamics of the electronic subsystem in a laser-driven molecule: Characterization and connections with electronic-vibrational entanglement and electronic coherence

Non-Markovian quantum evolution of the electronic subsystem in a laser-driven molecule is characterized through the appearance of negative decoherence rates in the canonical form of the electronic master equation. For a driven molecular system described in a bipartite Hilbert space H=Hel x Hvib of dimension 2 x Nv, we derive the canonical form of the electronic master equation, deducing the canonical measures of non-Markovianity and the Bloch volume of accessible states. We find that one of the decoherence rates is always negative, accounting for the inherent non-Markovian character of the electronic evolution in the vibrational environment. Enhanced non-Markovian behavior, characterized by two negative decoherence rates, appears if there is a coupling between the electronic states g, e, such that the evolution of the electronic populations obeys d(PgPe)/dt > 0. Non-Markovianity of the electronic evolution is analyzed in relation to temporal behaviors of the electronic-vibrational entanglement and electronic coherence, showing that enhanced non-Markovian behavior accompanies entanglement increase. Taking as an example the coupling of two electronic states by a laser pulse in the Cs2 molecule, we analyze non-Markovian dynamics under laser pulses of various strengths, finding that the weaker pulse stimulates the bigger amount of non-Markovianity. We show that increase of the electronic-vibrational entanglement over a time interval is correlated to the growth of the total amount of non-Markovianity calculated over the same interval using canonical measures and connected with the increase of the Bloch volume. After the pulse, non-Markovian behavior is correlated to electronic coherence, such that vibrational motion in the electronic potentials which diminishes the nuclear overlap, implicitly increasing the linear entropy of entanglement, brings a memory character to dynamics.

quant-ph↗

arXiv2018

Generalized perspective on chiral measurements without magnetic interactions

We present a unified description of several methods of chiral discrimination based exclusively on electric-dipole interactions. It includes photoelectron circular dichroism (PECD), enantio-sensitive microwave spectroscopy (EMWS), photoexcitation circular dichroism (PXCD), and photoelectron-photoexcitation circular dichroism (PXECD). We show that, in spite of the fact that the physics underlying the appearance of a chiral response is very different in all these methods, the enantio-sensitive and dichroic observable in all cases has a unique form. It is a polar vector given by the product of (i) a molecular pseudoscalar and (ii) a field pseudovector specified by the configuration of the electric fields interacting with the isotropic ensemble of chiral molecules. The molecular pseudoscalar is a rotationally invariant property, which is composed from different molecule-specific vectors and in the simplest case is a triple product of such vectors. The key property that enables the chiral response is the non-coplanarity of the vectors forming such triple product. The key property that enables chiral detection without relying on the chirality of the electromagnetic fields is the vectorial nature of the enantio-sensitive observable. Our compact and general expression for this observable shows what ultimately determines the efficiency of the chiral signal and if, or when, it can reach 100%. We also discuss the differences between the two phenomena, which rely on the bound states, PXCD and EMWS, and the two phenomena using the continuum states, PECD and PXECD. Finally, we extend these methods to arbitrary polarizations of the electric fields used to induce and probe the chiral response.

physics.atom-ph↗

arXiv2018

Centre line intensity of a supersonic helium beam

Supersonic helium beams are used in a wide range of applications, for example surface scattering experiments and, most recently, microscopy. The high ionization potential of neutral helium atoms makes it difficult to build efficient detectors. Therefore, it is important to develop beam sources with a high centre line intensity. Several approaches for predicting the centre line intensity exist, with the quitting surface model incorporating the largest amount of physical dependencies. However, until now only a limited amount of experimental data has been available. Here we present a study where we compare the quitting surface model with an extensive set of experimental data. In the quitting surface model the source is described as a sphere from where the particles leave in a molecular flow determined by Maxwell-Boltzmann statistics. We use numerical solutions of the Boltzmann equation to determine its properties. The centre-line intensity is then calculated using an analytical integral. This integral can be reduced to two cases, one which assumes a continuously expanding beam until the skimmer aperture, and another which assumes a quitting surface placed before the aperture. We compare the two cases to experimental data with a nozzle diameter of 10 micron, skimmer diameters ranging from 4 micron to 390 micron, a source pressure range from 2 to 190 bar, and nozzle-skimmer distances between 17.3 mm and 5.3 mm. To support the two analytical approaches, we have also performed equivalent ray tracing simulations. We conclude that the quitting surface model predicts the centre line intensity well for skimmers with a diameter larger than 120 micron when using a beam expanding until the skimmer aperture. For the case of smaller skimmers the trend is correct, but the absolute agreement not as good. We propose several explanations for this, and test the ones that can be implemented analytically.

physics.atm-clus↗

arXiv2018

Modeling near ground-state cooling of two-dimensional ion crystals in a Penning trap using electromagnetically induced transparency

Penning traps, with their ability to control planar crystals of tens to hundreds of ions, are versatile quantum simulators. Thermal occupations of the motional drumhead modes, transverse to the plane of the ion crystal, degrade the quality of quantum simulations. Laser cooling using electromagnetically induced transparency (EIT cooling) is attractive as an efficient way to quickly initialize the drumhead modes to near ground-state occupations. We numerically investigate the efficiency of EIT cooling of planar ion crystals in a Penning trap, accounting for complications arising from the nature of the trap and from the simultaneous cooling of multiple ions. We show that, in spite of challenges, the large bandwidth of drumhead modes (hundreds of kilohertz) can be rapidly cooled to near ground-state occupations within a few hundred microseconds. Our predictions for the center-of-mass mode include a cooling time constant of tens of microseconds and an enhancement of the cooling rate with increasing number of ions. Successful experimental demonstrations of EIT cooling in the NIST Penning trap [E. Jordan, K. A. Gilmore, A. Shankar, A. Safavi-Naini, M. J. Holland, and J. J. Bollinger, "Near ground-state cooling of two-dimensional trapped-ion crystals with more than 100 ions", (2018), submitted.] validate our predictions.

quant-ph↗

arXiv2018

Accurate Quantum Logic Gates by Spin Echo in Rydberg Atoms

Scalable quantum computing is based on realizable accurate quantum gates. For neutral atoms, it is an outstanding challenge to design a high-fidelity two-qubit entangling gate without resorting to difficult techniques like shaping laser pulses or cooling atoms to motional ground states. By using spin echo to suppress the blockade error, we propose an easily realizable controlled-phase Rydberg quantum gate of high intrinsic fidelity. In the context of spin echo, we show that the fundamental blockade error of the traditional Rydberg gate, on the order of $ε\sim10^{-3}$, actually results from two `clockwise' rotations of Rabi frequencies $\barΩ_\pm=V\pm \sqrt{V^2+Ω^2}$. In our `echo' sequence, such an error can be suppressed to the order of $ε^2$ by adding two `anticlockwise' rotations with frequencies $-\barΩ_\pm$. With the blockade error effectively removed, the error caused by Rydberg state decay becomes the final fundamental limit to the gate accuracy, which in principle, can be reduced beyond the level of $10^{-5}$. Furthermore, due to the small population $ε$ involved in the `echo' process, the spin-echo gate is robust against the variation of Rydberg blockade caused by the drift of the qubits, so that it can still be much more accurate than that of a traditional Rydberg gate even for qubits cooled only to the sub-mK regime.

quant-ph↗

arXiv2013

Inelastic electron tunneling spectroscopy at local defects in graphene

We address local inelastic scattering from vibrational impurity adsorbed onto graphene and the evolution of the local density of electron states near the impurity from weak to strong coupling regime. For weak coupling the local electronic structure is distorted by inelastic scattering developing peaks/dips and steps. These features should be detectable in the inelastic electron tunneling spectroscopy, $d^2I/dV^2$, using local probing techniques. Inelastic Friedel oscillations distort the spectral density at energies close to the inelastic mode. In the strong coupling limit, a local negative $U$-center forms in the atoms surrounding the impurity site. For those atoms, the Dirac cone structure is fully destroyed, that is, the linear energy dispersion as well as the V-shaped local density of electron states is completely destroyed. We further consider the effects of the negative $U$ formation and its evolution from weak to strong coupling. The negative $U$-site effectively acts as local impurity such that sharp resonances appear in the local electronic structure. The main resonances are caused by elastic scattering off the impurity site, and the features are dressed by the presence of vibrationally activated side resonances. Going from weak to strong coupling, changes the local electronic structure from being Dirac cone like including midgap states, to a fully destroyed Dirac cone with only the impurity resonances remaining.

cond-mat.mes-hall↗

arXiv2013

Coordination-driven magnetic-to-nonmagnetic transition in manganese doped silicon clusters

The interaction of a single manganese impurity with silicon is analyzed in a combined experimental and theoretical study of the electronic, magnetic, and structural properties of manganese-doped silicon clusters. The structural transition from exohedral to endohedral doping coincides with a quenching of high-spin states. For all geometric structures investigated, we find a similar dependence of the magnetic moment on the manganese coordination number and nearest neighbor distance. This observation can be generalized to manganese point defects in bulk silicon, whose magnetic moments fall within the observed magnetic-to-nonmagnetic transition, and which therefore react very sensitively to changes in the local geometry. The results indicate that high spin states in manganese-doped silicon could be stabilized by an appropriate lattice expansion.

physics.atm-clus↗

arXiv2013

Plasmonic excitations in quantum-sized sodium nanoparticles studied by time-dependent density functional calculations

The plasmonic properties of sphere-like bcc Na nanoclusters ranging from Na$_{15}$ to Na$_{331}$ have been studied by real-time time-dependent local density approximation calculations. The optical absorption spectrum, density response function and static polarizability are evaluated. It is shown that the effect of the ionic background (ionic species and lattice) of the clusters accounts for the remaining discrepancy in the principal (surface plasmon) absorption peak energy between the experiments and previous calculations based on a jellium background model. The ionic background effect also pushes the critical cluster size where the maximum width of the principal peak occurs from Na$_{40}$ predicted by the previous jellium model calculations to Na$_{65}$. In the volume mode clusters (Na$_{27}$, Na$_{51}$, Na$_{65}$, Na$_{89}$ and Na$_{113}$) in which the density response function is dominated by an intense volume mode, a multiple absorption peak structure also appears next to the principal peak. In contrast, the surface mode clusters of greater size (Na$_{169}$, Na$_{229}$, Na$_{283}$ and Na$_{331}$) exhibit a smoother and narrower principal absorption peak because their surface plasmon energy is located well within that of the unperturbed electron-hole transitions, and their density responses already bear resemblance to that of classical Mie theory. Moreover, it is found that the volume plasmon that exist only in finite size particles, gives rise to the long absorption tail in the UV region. This volume plasmon manifests itself in the absorption spectrum even for clusters as large as Na$_{331}$ with an effective diameter of $\sim$3.0 nm.

cond-mat.mes-hall↗

arXiv2014

Anomalous non-additive dispersion interactions in systems of three one-dimensional wires

The non-additive dispersion contribution to the binding energy of three one-dimensional (1D) wires is investigated using wires modelled by (i) chains of hydrogen atoms and (ii) homogeneous electron gases. We demonstrate that the non-additive dispersion contribution to the binding energy is significantly enhanced compared with that expected from Axilrod-Teller-Muto-type triple-dipole summations and follows a different power-law decay with separation. The triwire non-additive dispersion for 1D electron gases scales according to the power law $d^{-β}$, where $d$ is the wire separation, with exponents $β(r_s)$ smaller than 3 and slightly increasing with $r_s$ from 2.4 at $r_s = 1$ to 2.9 at $r_s=10$, where $r_s$ is the density parameter of the 1D electron gas. This is in good agreement with the exponent $β=3$ suggested by the leading-order charge-flow contribution to the triwire non-additivity, and is a significantly slower decay than the $\sim d^{-7}$ behaviour that would be expected from triple-dipole summations.

cond-mat.mes-hall↗