Long-range multipartite entanglement close to a first-order quantum phase transition

We provide insight into the quantum correlations structure present in strongly correlated systems beyond the standard framework of bipartite entanglement. To this aim we first exploit rotationally invariant states as a test bed to detect genuine tripartite entanglement beyond the nearest neighbor in spin-1/2 models. Then we construct in a closed analytical form a family of entanglement witnesses which provides a sufficient condition to determine if a state of a many-body system formed by an arbitrary number of spin-1/2 particles possesses genuine tripartite entanglement, independently of the details of the model. We illustrate our method by analyzing in detail the anisotropic XXZ spin chain close to its phase transitions, where we demonstrate the presence of long-range multipartite entanglement near the critical point and the breaking of the symmetries associated with the quantum phase transition.

Magnetic short-range order in the new ternary phase Mn8Pd15Si7

A new compound, Mn8Pd15Si7, is reported to crystallize in a face centered cubic unit cell of dimension a = 12.0141(2) angstrom, space groupFm (3) over barm, and can thus be classified as a G-phase. The crystal structure was studied by single crystal X-ray diffraction, X-ray and neutron powder diffraction and electron diffraction. A filled Mg6Cu16Si7 type structure was found, corresponding to the Sc11Ir4 type structure. The magnetic properties were investigated by magnetization measurements and Reverse Monte Carlo modeling of low temperature magnetic short-range order (SRO). Dominating near neighbor antiferromagnetic correlations were found between the Mn atoms and geometric frustration in combination with random magnetic interactions via metal sites with partial Mn occupancy were suggested to hinder formation of long-range magnetic order. 

A Phase-field Model for Computer Simulation of Lamellar Structure Formation in y-TiAI

In the present paper, a phase-field model is developed to simulate the formation and evolution of lamellar microstructure in γ-TiAl alloys. The mechanism of formation of TiAl lamellae proposed by Denquin and Naka is incorporated into the model. The model describes the formation and evolution of the face-centered cubic (fcc) stacking lamellar zone followed by the subsequent appearance and growth of the γ-phase, involving both the chemical composition change by atom transfer and the ordering of the fcc lattice. The thermodynamics of the model system and the interaction between the displacive and diffusional transformations are described by a non-equilibrium free energy formulated as a function of concentration and structural order parameter fields. The long-range elastic interactions, arising from the lattice misfit between the α, fcc (A1) and the various orientation variants of the γ-phase are taken into account by incorporating of the elastic strain energy into the total free energy. Simulation studies based on the model successfully predicted some essential features of the lamellar structure. It is found that the formation and evolution of the lamellar structure are predominantly controlled by the minimization of the elastic energy of the interfaces between the different fcc stacking groups, low-symmetry product phase γ and the high-symmetry α-phase, as well as between the various orientation variants of the product phase.

An insight into alkali promotion: a density functional theory study of CO dissociation on K/Rh(111)

The important role of alkali additives in heterogeneous catalysis is, to a large extent, related to the high promotion effect they have on many fundamental reactions. The wide application of alkali additives in industry does not, however, reflect a thorough understanding of the mechanism of their promotional abilities. To investigate the physical origin of the alkali promotion effect, we have studied CO dissociation on clean Rh(111) and K-covered Rh(111) surfaces using density functional theory. By varying the position of potassium atoms relative to a dissociating CO, we have mapped out the importance of different K effects on the CO dissociation reactions. The K-induced changes in the reaction pathways and reaction barriers have been determined; in particular, a large reduction of the CO dissociation barrier has been identified. A thorough analysis of this promotion effect allows us to rationalize both the electronic and the geometrical factors that govern alkali promotion effect: (i) The extent of barrier reductions depends strongly on how close K is to the dissociating CO. (ii) Direct K-O bonding that is in a very short range plays a crucial role in reducing the barrier. (iii) K can have a rather long-range effect on the TS structure, which could reduce slightly the barriers.

Ionization from the outer shell of Ar by proton impact

Recent results for proton-argon total ionization cross sections [Kirchner Phys. Rev. Lett. 79, 1658 (1997)] show large disagreement between theory and experiment for energies below 80 keV. To address this problem we have employed a recently developed theoretical method with a more pragmatic approach to the charge screening both in the initial and final channels. The target is considered as a one-electron atom and the interactions between this active electron and remaining target electrons are treated by a model potential including both short- and long-range effects. In the final channel the usual product of two continuum distorted wave functions each associated with a distinct electron-nucleus interaction is used. New results in the present calculation show good agreement in total cross sections for the energy range 10-300 keV with the measurement of Rudd [Rev. Mod. Phys. 57, 965 (1985)].

Shifts in electron capture to the continuum at low collision energies: Enhanced role of target postcollision interactions

Measurements of electron velocity distributions emitted at 0degrees for collisions of 10- and 20-keV H+ incident ions on H-2 and He show that the electron capture to the continuum cusp formation, which is still possible at these low impact energies, is shifted to lower momenta than its standard position (centered on the projectile velocity), as recently predicted. Classical trajectory Monte Carlo calculations reproduce the observations remarkably well, and indicate that a long-range residual interaction of the electron with the target ion after ionization is responsible for the shifts, which is a general effect that is enhanced at low nuclear velocities.

Equilibrium polymerization of cyclic carbonate oligomers

A model of the polymerization of ring oligomers of bisphenol A polycarbonate (BPA-PC) is used to investigate the influence of dimensionality (2D or 3D), density and temperature on the size distribution of the polymer chains. The polymerization step is catalyzed by a single active particle, conserves the number and type of the chemical bonds, and occurs without a significant gain in either potential energy or configurational entropy. Monte Carlo and molecular dynamics simulations show that polymerization of cyclic oligomers occurs readily at high density and is driven by the entropy associated with the distribution of interparticle bonds. Polymerization competes at lower densities with long range diffusion, which favors small molecular species, and is prevented if the system is sufficiently dilute. Polymerization occurs in 2D via a weakly first order transition as a function of density and is characterized by low hysteresis and large fluctuations in the size of polymer chains. Polymerization occurs more readily in 3D than in 2D, and is favored by increasing temperature, as expected for an entropy-driven process. (C) 2001 American Institute of Physics.

On the structure and dynamics of ionic liquids

The structure and dynamics of the ionic liquid 1-ethyl-3-methylimidazolium nitrate is studied by molecular dynamics simulations. We find long-range spatial correlations between the ions and a three-dimensional local structure that reflects the asymmetry of the cations. The main contribution to the configurational energy comes from the electrostatic interactions which leads to charge-ordering effects. Radial screening and threedimensional distribution of charge are also analyzed. The motion of a single ion is studied via velocity and reorientational correlation functions. It is found that ions "rattle" in a long-lived cage, while the orientational structure relaxes on a time scale longer than 200 ps. As in a supercooled liquid, the mean square displacements reveal a subdiffusive dynamics. In addition, the presence of dynamic heterogeneities can be detected by analyzing the non-Gaussian behavior of the van Hove correlation function and the spatial arrangement of the most mobile ions. The short-time collective dynamics is also studied through the electric current time correlation function.

Power-law behaviour, heterogeneity, and trend chasing

Long-range dependence in volatility is one of the most prominent examples in financial market research involving universal power laws. Its characterization has recently spurred attempts to provide some explanations of the underlying mechanism. This paper contributes to this recent line of research by analyzing a simple market fraction asset pricing model with two types of traders---fundamentalists who trade on the price deviation from estimated fundamental value and trend followers whose conditional mean and variance of the trend are updated through a geometric learning process. Our analysis shows that agent heterogeneity, risk-adjusted trend chasing through the geometric learning process, and the interplay of noisy fundamental and demand processes and the underlying deterministic dynamics can be the source of power-law distributed fluctuations. In particular, the noisy demand plays an important role in the generation of insignificant autocorrelations (ACs) on returns, while the significant decaying AC patterns of the absolute returns and squared returns are more influenced by the noisy fundamental process. A statistical analysis based on Monte Carlo simulations is conducted to characterize the decay rate. Realistic estimates of the power-law decay indices and the (FI)GARCH parameters are presented.

Direct Observation of strong coupling in a laser-shock compressed plasma

In this Letter we report on a near collective x-ray scattering experiment on shock-compressed targets. A highly coupled Al plasma was generated and probed by spectrally resolving an x-ray source forward scattered by the sample. A significant reduction in the intensity of the elastic scatter was observed, which we attribute to the formation of an incipient long-range order. This speculation is confirmed by x-ray scattering calculations accounting for both electron degeneracy and strong coupling effects. Measurements from rear side visible diagnostics are consistent with the plasma parameters inferred from x-ray scattering data. These results give the experimental evidence of the strongly coupled ionic dynamics in dense plasmas.

Structure and solvation in ionic liquids

This Account describes experimental data used to understand the structure of ionic liquids and solute-solvent interactions of both molecular solutes and dissolved metal complexes. In general, the structures of the ionic liquids determined from experimental data show good agreement with both simulated structures and solid-state structures. For all ionic liquids studied, strong charge ordering is found leading to long-range order even in the presence of a solute. For dissolved metal complexes, the ionic liquid is not innocent and a clear dependence on the speciation is observed with variations in both the cation and anion.

Geometric bonding effects in the X2A1, A2∑+u, and B2IIg states of Li2F

Published ab-initio and pseudopotential calculations for the dialkali halide systems suggest that the preferred co-linear geometry is for the metal to approach the metal end of the alkali halide. Here, ab-initio calculations on the Li2F system reveal that the well depth on the halide side in this radical is much deeper and is a local saddle-point associated with the ionic non-linear global minima. Although many features of the pseudopotential surfaces are confirmed, significant differences are apparent including the existence of a linear excited state instead of a triangular one, a considerably deeper global minimum some 50% lower in energy and a close approach between the X2A1 and the states, with the minimum 87 kJ mol-1 below the ground state asymptote. All the results can be rationalised as the avoided crossings between a long range, covalent potential dominant within the LiLiF geometry and an ionic state that forms the global minimum. Calculations on the 3rd 2A' potential indicate that even for Li + LiF collisions at ultracold temperatures the collision dynamics could involve as many as three electronic states.

Plant-wide predictive control for a thermal power plant based on a physical plant model

A constrained non-linear, physical model-based, predictive control (NPMPC) strategy is developed for improved plant-wide control of a thermal power plant. The strategy makes use of successive linearisation and recursive state estimation using extended Kalman filtering to obtain a linear state-space model. The linear model and a quadratic programming routine are used to design a constrained long-range predictive controller One special feature is the careful selection of a specific set of plant model parameters for online estimation, to account for time-varying system characteristics resulting from major system disturbances and ageing. These parameters act as nonstationary stochastic states and help to provide sufficient degrees-of-freedom to obtain unbiased estimates of controlled outputs. A 14th order non-linear plant model, simulating the dominant characteristics of a 200 MW oil-fired pou er plant has been used to test the NPMPC algorithm. The control strategy gives impressive simulation results, during large system disturbances and extremely high rate of load changes, right across the operating range. These results compare favourably to those obtained with the state-space GPC method designed under similar conditions.

Hidden Conditional Random Fields for Visual Speech Recognition

In this paper we present the application of Hidden Conditional Random Fields (HCRFs) to modelling speech for visual speech recognition. HCRFs may be easily adapted to model long range dependencies across an observation sequence. As a result visual word recognition performance can be improved as the model is able to take more of a contextual approach to generating state sequences. Results are presented from a speaker-dependent, isolated digit, visual speech recognition task using comparisons with a baseline HMM system. We firstly illustrate that word recognition rates on clean video using HCRFs can be improved by increasing the number of past and future observations being taken into account by each state. Secondly we compare model performances using various levels of video compression on the test set. As far as we are aware this is the first attempted use of HCRFs for visual speech recognition.

Suggested Binding Mechanism of the HIV-gp120 to its CD4 Receptor

The molecular recognition and attachment of the CD4 molecule and the HIV envelope glycoprotein (gp120) might be described as a consecutive three-step molecular recognition process. 1. (a) Long range interaction: electrostatic pre-orientation, 2. (b) short range interaction: electronic attachment followed by a ‘Locking-in’ (via aromatic ring orientation) and 3. (c) internal interaction (induced fit): conformational readjustment of the protein molecules. On the basis of the preliminary investigations (X-ray structures of CD4 and biological studies of CD4 and gp120 point mutants) we described a computational model. This approach consists of empirical calculations as well as ab initio level of quantum chemistry. The conformational analysis of the wild type and mutant CD4 molecules was supported by molecular mechanics and dynamics (Amber force field). The latter analysis involves the application of a novel method, the Amino Acid Conformation Assignment of Proteins (ACAP) software, developed for the notation of secondary protein structures. According to the cardinal role of the electrostatic factors during this interaction, several ab initio investigations were performed for better understanding of the recognition process on submolecular level. Using the above mentioned computational model, we could interpret the basic behaviours and predict some additional features of CD4-gp120 interaction, in spite of the missing gp120 X-ray structure.