Quantum Monte Carlo in the Interaction Representation --- Application to a Spin-Peierls Model

A quantum Monte Carlo algorithm is constructed starting from the standard perturbation expansion in the interaction representation. The resulting configuration space is strongly related to that of the Stochastic Series Expansion (SSE) method, which is based on a direct power series expansion of exp(-beta*H). Sampling procedures previously developed for the SSE method can therefore be used also in the interaction representation formulation. The new method is first tested on the S=1/2 Heisenberg chain. Then, as an application to a model of great current interest, a Heisenberg chain including phonon degrees of freedom is studied. Einstein phonons are coupled to the spins via a linear modulation of the nearest-neighbor exchange. The simulation algorithm is implemented in the phonon occupation number basis, without Hilbert space truncations, and is exact. Results are presented for the magnetic properties of the system in a wide temperature regime, including the T-->0 limit where the chain undergoes a spin-Peierls transition. Some aspects of the phonon dynamics are also discussed. The results suggest that the effects of dynamic phonons in spin-Peierls compounds such as GeCuO3 and NaV2O5 must be included in order to obtain a correct quantitative description of their magnetic properties, both above and below the dimerization temperature.

Qualitative analysis of the interdisciplinary interaction between data analysis specialists and novice clinical researchers.

BACKGROUND: The inherent complexity of statistical methods and clinical phenomena compel researchers with diverse domains of expertise to work in interdisciplinary teams, where none of them have a complete knowledge in their counterpart's field. As a result, knowledge exchange may often be characterized by miscommunication leading to misinterpretation, ultimately resulting in errors in research and even clinical practice. Though communication has a central role in interdisciplinary collaboration and since miscommunication can have a negative impact on research processes, to the best of our knowledge, no study has yet explored how data analysis specialists and clinical researchers communicate over time. METHODS/PRINCIPAL FINDINGS: We conducted qualitative analysis of encounters between clinical researchers and data analysis specialists (epidemiologist, clinical epidemiologist, and data mining specialist). These encounters were recorded and systematically analyzed using a grounded theory methodology for extraction of emerging themes, followed by data triangulation and analysis of negative cases for validation. A policy analysis was then performed using a system dynamics methodology looking for potential interventions to improve this process. Four major emerging themes were found. Definitions using lay language were frequently employed as a way to bridge the language gap between the specialties. Thought experiments presented a series of "what if" situations that helped clarify how the method or information from the other field would behave, if exposed to alternative situations, ultimately aiding in explaining their main objective. Metaphors and analogies were used to translate concepts across fields, from the unfamiliar to the familiar. Prolepsis was used to anticipate study outcomes, thus helping specialists understand the current context based on an understanding of their final goal. CONCLUSION/SIGNIFICANCE: The communication between clinical researchers and data analysis specialists presents multiple challenges that can lead to errors.

The interaction of zinc oxide-based dental cements with aqueous solutions of potassium fluoride

The ability of zinc oxide-based dental cements (zinc phosphate and zinc polycarboxylate) to take up fluoride from aqueous solution has been studied. Only zinc phosphate cement was found to take up any measurable fluoride after 5 h exposure to the solutions. The zinc oxide filler of the zinc phosphate also failed to take up fluoride from solution. The key interaction for this uptake was thus shown to involve the phosphate groups of the set cement. However, whether this took the form of phosphate/fluoride exchange, or the formation of oxyfluoro-phosphate groups was not clear. Fluoride uptake followed radicaltime kinetics for about 2 h in some cases, but was generally better modelled by the Elovich equation, dq(t)/dt = alpha exp(-beta q(t)). Values for alpha varied from 3.80 to 2.48 x 10(4), and for beta from 7.19 x 10(-3) to 0.1946, though only beta showed any sort of trend, becoming smaller with increasing fluoride concentration. Fluoride was released from the zinc phosphate cements in processes that were diffusion based up to M(t)/M(infinity) of about 0.4. No further release occurred when specimens were placed in fresh volumes of deionised water. Only a fraction of the fluoride taken up was re-released, demonstrating that most of the fluoride taken up becomes irreversibly bound within the cement.

Anisotropic optical properties of arrays of gold nanorods embedded in alumina

A series of thin films comprising gold nanorods embedded in an alumina matrix have been fabricated with lengths ranging from 75 to 330 nm. Their optical properties, expressed in terms of extinction - In(T), where T is optical transmittance, have been measured as a function of wavelength, rod length, angle of incidence, and incident polarization state. The results are compared to a Maxwell-Garnett based theory modified to take into account the strongly anisotropic nature of the medium. Transverse and longitudinal plasmon resonances are observed. The interaction between the nanorods leads to the splitting of the longitudinal resonance with the longer-wavelength resonance being forbidden for direct optical observations. The shorter-wavelength resonance related to the symmetric coupling between longitudinal plasma excitations in the nanorods depends on rod length, polarization state, and angle of incidence of the probing light. The impact of electron confinement on the optical properties of the gold rods is also seen and may be incorporated into the Maxwell-Garnett theory by restricting the mean free path of the conduction electrons to produce excellent agreement between observations and the complete theory. Annealing experiments that modify the physical structure of the gold confirm this conclusion.

Charge exchange emission from solar wind helium ions

Charge exchange X-ray and far-ultraviolet (FUV) aurorae can provide detailed insight into the interaction between solar system plasmas. Using the two complementary experimental techniques of photon emission spectroscopy and translation energy spectroscopy, we have studied state-selective charge exchange in collisions between fully ionized helium and target gasses characteristic of cometary and planetary atmospheres (H2O, CO2, CO, and CH4). The experiments were performed at velocities typical for the solar wind (200-1500 km s(-1)). Data sets are produced that can be used for modeling the interaction of solar wind alpha particles with cometary and planetary atmospheres. These data sets are used to demonstrate the diagnostic potential of helium line emission. Existing Extreme Ultraviolet Explorer (EUVE) observations of comets Hyakutake and Hale-Bopp are analyzed in terms of solar wind and coma characteristics. The case of Hale-Bopp illustrates well the dependence of the helium line emission to the collision velocity. For Hale-Bopp, our model requires low velocities in the interaction zone. We interpret this as the effect of severe post-bow shock cooling in this extraordinary large comet.

Charge exchange and dissociative processes in collisions of slow He2+ ions with H2O molecules

Experimental and theoretical studies of one-electron capture in collisions of He2+ ions with H2O molecules have been carried out in the range 0.025-12 keV amu(-1) corresponding to typical solar wind velocities of 70-1523 km s(-1). Translational energy spectroscopy (TES), photon emission spectroscopy (PES), and fragment ion spectroscopy were employed to identify and quantify the collision mechanisms involved. Cross sections for selective single electron capture into n=1, 2, and 3 states of the He+ ion were obtained using TES while PES provided cross sections for capture into the He+(2p) and He+(3p) states. Our model calculations show that He+(n=2) and He+(n=3) formation proceeds via a single-electron process governed by the nucleus-electron interaction. In contrast, the He+(1s) formation mechanism involves an exothermic two-electron process driven by the electron-electron interaction, where the potential energy released by the electron capture is used to remove a second electron thereby resulting in fragmentation of the H2O molecule. This process is found to become increasingly important as the collision energy decreases. The experimental cross sections are found to be in reasonable agreement with cross sections calculated using the Demkov and Landau-Zener models.

Dissociative charge exchange and ionization of O-2 by fast H+ and O+ ions: Energetic ion interactions in Europa's oxygen atmosphere and neutral torus

Measurements of electron capture and ionization of O-2 molecules in collisions with H+ and O+ ions have been made over an energy range 10 - 100 keV. Cross sections for dissociative and nondissociative interactions have been separately determined using coincidence techniques. Nondissociative channels leading to O-2(+) product formation are shown to be dominant for both the H+ and the O+ projectiles in the capture collisions and only for the H+ projectiles in the ionization collisions. Dissociative channels are dominant for ionizing collisions involving O+ projectiles. The energy distributions of the O+ fragment products from collisions involving H+ and O+ have also been measured for the first time using time-of-flight methods, and the results are compared with those from other related studies. These measurements have been used to describe the interaction of the energetic ions trapped in Jupiter's magnetosphere with the very thin oxygen atmosphere of the icy satellite Europa. It is shown that the ionization of oxygen molecules is dominated by charge exchange plus ion impact ionization processes rather than photoionization. In addition, dissociation is predominately induced through excitation of electrons into high-lying repulsive energy states ( electronically) rather than arising from momentum transfer from knock-on collisions between colliding nuclei, which are the only processes included in current models. Future modeling will need to include both these processes.

X-ray emission from charge exchange of highly-charged ions in atoms and molecules

Charge exchange followed by radiative stabilization are the main processes responsible for the recent observations of X-ray emission from comets in their approach to the Sun. A new apparatus was constructed at JPL to measure, in collisions of HCIs with atoms and molecules, (a) absolute cross sections for single and multiple charge exchange, and (b) normalized X-ray emission cross sections. The ions are produced by the JPL HCI Facility and passed through a neutral-gas target cell. The product charge states are analyzed by a retarding potential difference technique. Results are made absolute by measuring target pressure, and incident and product ion currents. X-rays emitted from the product ions are detected with a Ge solid-state detector having a resolution of approximately 100 eV. X-ray astronomy has taken major steps forward with the recent launch of the high-resolution satellites Chandra and Newton. The cross sections reported herein are essential for the development of the solar wind comet interaction models inspired by these observations.

Measurement of charge exchange and X-ray emission cross sections for solar wind-comet interactions

X-ray emission from a comet was observed for the first time in 1996. One of the mechanisms believed to be contributing to this surprisingly strong emission is the interaction of highly charged solar wind ions with cometary gases. Reported herein are total absolute charge-exchange and normalized line-emission (X-ray) cross sections for collisions of high-charge state (+3 to +10) C, N, O, and Ne ions with the cometary species H2O and CO2. It is found that in several cases the double charge-exchange cross sections can be large, and in the case of C3+ they are equal to those for single charge exchange. Present results are compared to cross section values used in recent comet models. The importance of applying accurate cross sections, including double charge exchange, to obtain absolute line-emission intensities is emphasized.

Measurements of absolute, single charge-exchange cross sections of H+, He+ and He2+ with H2O and CO2

Absolute measurements have been made of single-electron charge-exchange cross sections of H+, He+, and He2+ in H2O and CO2 in the energy range 0.3-7.5 keV amu(-1). Collisions of this type occur in the interaction of solar wind ions with cometary gases and have been observed by the Giotto spacecraft using the Ion Mass Spectrometer/High Energy Range Spectrometer (IMS/HERS) during a close encounter with comet Halley in 1986. Increases in the He+ ion density, and in the He2+ to H+ density ratio were reported by Shelley et al, and Fuselier et al. and were explained by charge exchange. However, the lack of reliable cross sections for this process made interpretation of the data difficult. New cross sections are presented and discussed in relation to the Giotto observations.

Hyperfine interaction in the ground state of the negatively charged nitrogen vacancy center in diamond

The N-14, N-15, and C-13 hyperfine interactions in the ground state of the negatively charged nitrogen vacancy (NV-) center have been investigated using electron-paramagnetic-resonance spectroscopy. The previously published parameters for the N-14 hyperfine interaction do not produce a satisfactory fit to the experimental NV- electron-paramagnetic-resonance data. The small anisotropic component of the NV- hyperfine interaction can be explained from dipolar interaction between the nitrogen nucleus and the unpaired-electron probability density localized on the three carbon atoms neighboring the vacancy. Optical spin polarization of the NV- ground state was used to enhance the electron-paramagnetic-resonance sensitivity enabling detailed study of the hyperfine interaction with C-13 neighbors. The data confirmed the identification of three equivalent carbon nearest neighbors but indicated the next largest C-13 interaction is with six, rather than as previously assumed three, equivalent neighboring carbon atoms.

Energetic beams of negative and neutral hydrogen from intense laser plasma interaction

We present observations of intense beams of energetic negative hydrogen ions and fast neutral hydrogen atoms in intense (5 × 10 W/cm) laser plasma interaction experiments, which were quantified in numerical calculations. Generation of negative ions and neutral atoms is ascribed to the processes of electron capture and loss by a laser accelerated positive ion in the collisions with a cloud of droplets. A comparison with a numerical model of charge exchange processes provides information on the cross section of the electron capture in the high energy domain.

Case study of the uniaxial anisotropic spin-1 bilinear-biquadratic Heisenberg model on a triangular lattice

We study the spin-1 model on a triangular lattice in the presence of a uniaxial anisotropy field using a cluster mean-field (CMF) approach. The interplay among antiferromagnetic exchange, lattice geometry, and anisotropy forces Gutzwiller mean-field approaches to fail in a certain region of the phase diagram. There, the CMF method yields two supersolid phases compatible with those present in the spin-1/2 XXZ model onto which the spin-1 system maps. Between these two supersolid phases, the three-sublattice order is broken and the results of the CMF approach depend heavily on the geometry and size of the cluster. We discuss the possible presence of a spin liquid in this region.

Ultracold, radiative charge transfer in hybrid Yb ion – Rb atom traps

Ultracold hybrid ion–atom traps offer the possibility of microscopic manipulation of quantum coherences in the gas using the ion as a probe. However, inelastic processes, particularly charge transfer can be a significant process of ion loss and has been measured experimentally for the ${\rm Y}{{{\rm b}}^{+}}$ ion immersed in a Rb vapour. We use first-principles quantum chemistry codes to obtain the potential energy curves and dipole moments for the lowest-lying energy states of this complex. Calculations for the radiative decay processes cross sections and rate coefficients are presented for the total decay processes; ${\rm Y}{{{\rm b}}^{+}}(6{\rm s}{{\;}^{2}}{\rm S})+{\rm Rb}(5{\rm s}{{\;}^{2}}{\rm S})\to {\rm Yb}(6{{{\rm s}}^{2}}{{\;}^{1}}{\rm S})+{\rm R}{{{\rm b}}^{+}}(4{{{\rm p}}^{6}}{{\;}^{1}}{\rm S})+h\nu $ and ${\rm Y}{{{\rm b}}^{+}}(6{\rm s}{{\;}^{2}}{\rm S})+{\rm Rb}(5{\rm s}{{\;}^{2}}{\rm S})\to {\rm YbR}{{{\rm b}}^{+}}({{X}^{1}}{{\Sigma }^{+}})+h\nu $. Comparing the semi-classical Langevin approximation with the quantum approach, we find it provides a very good estimate of the background at higher energies. The results demonstrate that radiative decay mechanisms are important over the energy and temperature region considered. In fact, the Langevin process of ion–atom collisions dominates cold ion–atom collisions. For spin-dependent processes [1] the anisotropic magnetic dipole–dipole interaction and the second-order spin–orbit coupling can play important roles, inducing coupling between the spin and the orbital motion. They measured the spin-relaxing collision rate to be approximately five orders of magnitude higher than the charge-exchange collision rate [1]. Regarding the measured radiative charge transfer collision rate, we find that our calculation is in very good agreement with experiment and with previous calculations. Nonetheless, we find no broad resonances features that might underly a strong isotope effect. In conclusion, we find, in agreement with previous theory that the isotope anomaly observed in experiment remains an open question.

Who controls whom? Interaction dynamics and success of university-industry initiatives

This chapter looks into the importance of having a clear identity of a boundary spanner in determining the role of the partners in a university-industry knowledge transfer programme. It highlights issues around the relationship between the business and the graduate as the boundary spanner, where the university's level of control differs between two programmes: Knowledge Transfer Partnership (KTP) and Knowledge Exchange and Enterprise Network (KEEN) programme. The four case studies illustrate interesting points since the university is the employer for the KTPs associate and the business is the employer for the KEEN associate, whilst successful KTP and KEEN projects rely on a full understanding of the role of the graduate within the business.