On the inclusion of collisional correlations in quantum dynamics

We present a formalism to describe collisional correlations responsible for thermalization effects in finite quantum systems. The approach consists in a stochastic extension of time dependent mean field theory. Correlations are treated in time dependent perturbation theory and loss of coherence is assumed at some time intervals allowing a stochastic reduction of the correlated dynamics in terms of a stochastic ensemble of time dependent mean-fields. This theory was formulated long ago in terms of density matrices but never applied in practical cases because of its complexity. We propose here a reformulation of the theory in terms of wave functions and use a simplified 1D model of cluster and molecules allowing to test the theory in a schematic but realistic manner. We illustrate the performance in terms of several observables, in particular global moments of the density matrix and single particle entropy built on occupation numbers. The occupation numbers remain fixed in time dependent mean-field propagation and change when evaluating the correlations, then taking fractional values. They converge asymptotically towards Fermi distributions which is a clear indication of thermalization.     

Solubility of Anthraquinone Derivatives in Supercritical Carbon Dioxide: New Correlations

Solubility of several anthraquinone derivatives in supercritical carbon dioxide was readily available in the literature, but correcting ability of the existing models was poor. Therefore, in this work, two new models have been developed for better correlation based on solid–liquid phase equilibria. The new model has five adjustable parameters correlating the solubility isotherms as a function of temperature. The accuracy of the proposed models was evaluated by correlating 25 binary systems. The proposed models observed provide the best overall correlations. The overall deviation between the experimental and the correlated results was less than 11.46% in averaged absolute relative deviation (AARD). Moreover, exiting solubility models were also evaluated for all the compounds for the comparison purpose.     

Charge correlations in cobaltates La2–xSrx CoO4

We report on an elastic neutron scattering study of the charge correlations in La_2–xSr_x CoO₄ with x = 1/3, 0.4 and 0.5. We found that the checkerboard charge ordering correlations present in the x = 0.5 sample persist in the x = 0.4 and 1/3 materials. These checkerboard charge ordering correlations are robust and explain the occurrence of nano‐phase separation in layered cobaltates for Sr‐concentrations away from half‐doping. The half‐integer reflections then arise from the nanometer‐sized hole‐rich regions (blue areas in title figure) instead of the undoped ones (red areas in title figure). The appearance of nano‐phase separation is an important ingredient for understanding the formation of hour‐glass shaped magnetic excitation spectra in La_2–xSr_x CoO₄.

Nano‐phase separation in La_2–xSr_x CoO₄ (schematically). Red areas: undoped La₂CoO₄ islands, blue areas: checkerboard charge ordered regions; black, green and blue balls represent nonmagnetic Co³⁺ ions, magnetic Co²⁺ ions and oxygen ions, respectively; green arrows indicate Co²⁺ spins [1, 2].     

The Ising version of the t–J model

The t–J model is analysed in the limit of strong anisotropy, where the transverse components of electron spin are neglected. We propose a slave-particle-type approach that is valid, in contradiction to many of the standard approaches, in the low-doping regime and becomes exact for a half-filled system. We describe an effective method that allows to numerically study the system with the no-double-occupancy constraint rigorously taken into account at each lattice site. Then, we use this approach to demonstrate the destruction of the antiferromagnetic order by increasing the doping and formation of Nagaoka polarons in the strong interaction regime.     

Computation of electronic structure and magnetic properties of strongly correlated materials with LDA+DMFT method

In this review, we describe general ideas of the LDA+DMFT method which merges dynamical mean-field theory (DMFT) and density functional theory (in particular the local density approximation (LDA)). Nowadays, the LDA+DMFT computational scheme is the most powerful numerical tool for studying physical properties of real materials and chemical compounds. It incorporates the advantage of DMFT to treat the full range of local dynamical Coulomb correlations and the ability of band methods to describe material-specific band dispersion caused by the lattice periodicity. We briefly discuss underlying physical ideas of LDA+DMFT and its mathematical implementation. Then different algorithms applied to solution of the DMFT impurity problem are briefly described. We then give examples of successful applications of the LDA+DMFT method to study spectral and magnetic properties of recently synthesized compounds like pnictide superconductors as well as classic charge-transfer systems NiO and MnO.     

Spin-glass state in Ni5(OH)6(CnH2n−4O4)2 metal-organic frameworks (n = 6, 8, 10, 12)

We present an extension of a previously published work (J. Solid State Chem. 181 (2008) 3229) concerning Metal-Organic Frameworks (MOFs) of general formula Ni₅(OH)₆(C_nH_2n−4O₄)₂. A modified synthesis procedure comprising a room-temperature step prior to the hydrothermal treatment was employed. This preliminary step made use of peristaltic pumps allowing slow mixing of the reactants at a constant pH value. Samples of better purity and crystallinity were consequently obtained. In particular, the better crystallinity allowed us to work on two other members of the series, n = 10 and n = 12, which were characterized using synchrotron powder X-ray powder diffraction. These two compounds are isoreticular with the n = 6 and n = 8 compounds previously reported. The crystal structure incorporates the long alkane dioic acid molecules as pillars between complex inorganic layers. Samples of better purity for n = 6 and 8, as well as those of the new compounds with n = 10 and 12, gave us the opportunity to revise the magnetic properties of these MOFs. We found similar magnetic behaviors, independently of the interlayer spacing. We show that, below 19 K, these materials most probably enter a spin-glass or cluster spin-glass state rather than a three-dimensionally long-range ordered state. We link this behavior to the complex topology of the magnetic exchange interactions within the inorganic layers which is very likely to be source of magnetic frustration.     

Aryl–Phenyl Scrambling in Intermediate Organopalladium Complexes: A Gas‐Phase Study of the Mizoroki–Heck Reaction

The intramolecular aryl–phenyl scrambling reaction within palladium–DPPP–aryl complex (DPPP=1,3‐bis(diphenylphosphino)propane) ions was analyzed by state‐of‐the‐art tandem MS, including gas‐phase ion/molecule reactions. The Mizoroki–Heck cross‐coupling reaction was performed in the gas phase, and the intrinsic reactivity of important intermediates could be examined. Moreover, linear free‐energy correlations were applied, and a mechanism for the scrambling reaction proceeding via phosphonium cations was assumed.     

Parametric amplification at low-frequency pumping and generation of four-mode entangled states

We show that parametric amplification at low-frequency pumping can be implemented in aperiodic nonlinear photonic crystals. In this process, the intensities of the waves with frequencies higher than the pumping frequency increase with increase in the interaction length as in the case of the standard process of parametric amplification at high-frequency pumping. The process under consideration includes a nondegenerate parametric down-conversion followed by two parametric up-conversions in the same pumping wave. As a result, generation at four new frequencies arises. Quantum analysis of the process demonstrates the presence of entanglement in the states of four modes. Talk presented at the oral issue of J. Russ. Laser Res. dedicated to the memory of Professor Vladimir A. Isakov, Professor Alexander S. Shumovsky, and Professor Andrei V. Vinogradov held in Moscow February 21–22, 2008.     

Freeze-out volume in multifragmentation --Dynamical simulations

Stochastic mean-field simulations for multifragmenting sources at the same excitation energy per nucleon have been performed. The freeze-out volume, a concept which needs to be precisely defined in this dynamical approach, was shown to increase as a function of three parameters: freeze-out instant, fragment multiplicity and system size.     

Fast helium production in interactions of 3.7 A GeV <Superscript>24</Superscript>Mg with emulsion nuclei

We have studied the properties of the relativistic helium fragments emitted from the projectile in the interactions of ²⁴Mg ions accelerated at an energy of 3.7 A GeV with emulsion nuclei. The total, partial nuclear cross-sections and production rates of helium fragmentation channels in relativistic nucleus-nucleus collisions and their dependence on the mass and energy of the incident projectile nucleus are investigated. The yields of multiple helium projectile fragments disrupted from the interactions of ²⁴Mg projectile nuclei with hydrogen H, light CNO and heavy AgBr groups of target emulsion nuclei are discussed and they indicate that the breakup mechanism of the projectile seems to be independent of the target mass. Limiting fragmentation behavior of fast-moving helium fragments is observed in both the projectile and target nuclei. The multiplicity distributions of helium projectile fragments emitted in the interactions of ²⁴Mg projectile nuclei with the different target nuclei of the emulsion are well described by the KNO scaling presentation. The mean multiplicities of the different charged secondary particles, normally defined shower, grey and black ( n_s, n_g and n_b) emitted in the interactions of 3.7 A GeV ²⁴Mg with the different groups of emulsion nuclei at different ranges of projectile fragments are decreasing when the number of He fragments stripped from projectile increases. These values of n_i ( i = s, g, b and h particles) in the events where the emission of fast helium fragments were accompanied by heavy fragments having Z 3 seem to be constant as the He multiplicity increases, and exhibit a behavior independent of the He multiplicity.