Simulation of inhomogeneous distributions of ultracold atoms in an optical lattice via a massively parallel implementation of nonequilibrium strong-coupling perturbation theory

We present a nonequilibrium strong-coupling approach to inhomogeneous systems of ultracold atoms in optical lattices. We demonstrate its application to the Mott-insulating phase of a two-dimensional Fermi-Hubbard model in the presence of a trap potential. Since the theory is formulated self-consistently, the numerical implementation relies on a massively parallel evaluation of the self-energy and the Green's function at each lattice site, employing thousands of CPUs. While the computation of the self-energy is straightforward to parallelize, the evaluation of the Green's function requires the inversion of a large sparse 10(d) x 10(d) matrix, with d > 6. As a crucial ingredient, our solution heavily relies on the smallness of the hopping as compared to the interaction strength and yields a widely scalable realization of a rapidly converging iterative algorithm which evaluates all elements of the Green's function. Results are validated by comparing with the homogeneous case via the local-density approximation. These calculations also show that the local-density approximation is valid in nonequilibrium setups without mass transport.

Successful data recovery from oscillation photographs containing strong polycrystalline diffraction rings from an unknown small-molecule contaminant: preliminary structure solution of Salmonella typhimurium pyridoxal kinase (PdxK)

Pyridoxal kinase (PdxK; EC 2.7.1.35) belongs to the phosphotransferase family of enzymes and catalyzes the conversion of the three active forms of vitamin B-6, pyridoxine, pyridoxal and pyridoxamine, to their phosphorylated forms and thereby plays a key role in pyridoxal 5 `-phosphate salvage. In the present study, pyridoxal kinase from Salmonella typhimurium was cloned and overexpressed in Escherichia coli, purified using Ni-NTA affinity chromatography and crystallized. X-ray diffraction data were collected to 2.6 angstrom resolution at 100 K. The crystal belonged to the primitive orthorhombic space group P2(1)2(1)2(1), with unitcell parameters a = 65.11, b = 72.89, c = 107.52 angstrom. The data quality obtained by routine processing was poor owing to the presence of strong diffraction rings caused by a polycrystalline material of an unknown small molecule in all oscillation images. Excluding the reflections close to powder/polycrystalline rings provided data of sufficient quality for structure determination. A preliminary structure solution has been obtained by molecular replacement with the Phaser program in the CCP4 suite using E. coli pyridoxal kinase (PDB entry 2ddm) as the phasing model. Further refinement and analysis of the structure are likely to provide valuable insights into catalysis by pyridoxal kinases.

Metallic Nanoparticles Arranged in a Helical Geometry: Route Towards Strong and Broadband Chiro-optical Response

Recent advances in nanotechnology have paved ways to various techniques for designing and fabricating novel nanostructures incorporating noble metal nanoparticles, for a wide range of applications. The interaction of light with metal nanoparticles (NPs) can generate strongly localized electromagnetic fields (Localized Surface Plasmon Resonance, LSPR) at certain wavelengths of the incident beam. In assemblies or structures where the nanoparticles are placed in close proximity, the plasmons of individual metallic NPs can be strongly coupled to each other via Coulomb interactions. By arranging the metallic NPs in a chiral (e.g. helical) geometry, it is possible to induce collective excitations, which lead to differential optical response of the structures to right-and left circularly polarized light (e.g. Circular Dichroism - CD). Earlier reports in this field include novel techniques of synthesizing metallic nanoparticles on biological helical templates made from DNA, proteins etc. In the present work, we have developed new ways of fabricating chiral complexes made of metallic NPs, which demonstrate a very strong chiro-optical response in the visible region of the electromagnetic spectrum. Using DDA (Discrete Dipole Approximation) simulations, we theoretically studied the conditions responsible for large and broadband chiro-optical response. This system may be used for various applications, for example those related to polarization control of visible light, sensing of proteins and other chiral bio-molecules, and many more.

STAT-1 expression is regulated by IGFBP-3 in malignant glioma cells and is a strong predictor of poor survival in patients with glioblastoma Laboratory investigation

Object. Insulin-like growth factor binding proteins (IGEBPs) have been implicated in the pathogenesis of glioma. In a previous study the authors demonstrated that IGFBP-3 is a novel glioblastoma biomarker associated with poor survival. Since signal transducer and activator of transcription 1 (STAT-1) has been shown to be regulated by IGFBP-3 during chondrogenesis and is a prosurvival and radioresistant molecule in different tumors, the aim in the present study was to explore the functional significance of IGFBP-3 in malignant glioma cells, to determine if STAT-1 is indeed regulated by IGFBP-3, and to study the potential of STAT-1 as a biomarker in glioblastoma. Methods. The functional significance of IGFBP-3 was investigated using the short hairpin (sh)RNA gene knockdown approach on U251MG cells. STAT-1 regulation by IGFBP-3 was tested on U251MG and U87MG cells by shRNA gene knockdown and exogenous treatment with recombinant IGFBP-3 protein. Subsequently, the expression of STAT-1 was analyzed with real-time reverse transcription polymerase chain reaction (RT-PCR) and immunohistochemistry (IHC) in glioblastoma and control brain tissues. Survival analyses were done on a uniformly treated prospective cohort of adults with newly diagnosed glioblastoma (136 patients) using Kaplan-Meier and Cox regression models. Results. IGFBP-3 knockdown significantly impaired proliferation, motility, migration, and invasive capacity of U251MG cells in vitro (p < 0.005). Exogenous overexpression of IGFBP-3 in U251MG and U87MG cells demonstrated STAT-1 regulation. The mean transcript levels (by real-time RT-PCR) and the mean labeling index of STAT-1 (by IHC) were significantly higher in glioblastoma than in control brain tissues (p = 0.0239 and p < 0.001, respectively). Multivariate survival analysis revealed that STAT-1 protein expression (HR 1.015, p = 0.033, 95% CI 1.001-1.029) along with patient age (HR 1.025, p = 0.005, 95% CI 1.008-1.042) were significant predictors of shorter survival in patients with glioblastoma. Conclusions. IGFBP-3 influences tumor cell proliferation, migration, and invasion and regulates STAT-1 expression in malignant glioma cells. STAT-1 is overexpressed in human glioblastoma tissues and emerges as a novel prognostic biomarker.

Small strong epsilon nets

Let P be a set of n points in R-d. A point x is said to be a centerpoint of P if x is contained in every convex object that contains more than dn/d+1 points of P. We call a point x a strong centerpoint for a family of objects C if x is an element of P is contained in every object C is an element of C that contains more than a constant fraction of points of P. A strong centerpoint does not exist even for halfspaces in R-2. We prove that a strong centerpoint exists for axis-parallel boxes in Rd and give exact bounds. We then extend this to small strong epsilon-nets in the plane. Let epsilon(S)(i) represent the smallest real number in 0, 1] such that there exists an epsilon(S)(i)-net of size i with respect to S. We prove upper and lower bounds for epsilon(S)(i) where S is the family of axis-parallel rectangles, halfspaces and disks. (C) 2014 Elsevier B.V. All rights reserved.

Performance analysis of FSO links under strong atmospheric turbulence conditions using various modulation schemes

Strong atmospheric turbulence is a major hindrance in wireless optical communication systems. In this paper, the performance of a wireless optical communication system is analyzed using different modulation formats such as, binary phase shift keying-subcarrier intensity modulation (BPSK-SIM), differential phase shift keying (DPSK), differential phase shift keying-subcarrier intensity modulation (DPSK-SIM), Mary pulse position modulation (M-PPM) and polarization shift keying (PoISK). The atmospheric channel is modeled for strong atmospheric turbulences with combined effect of turbulence and pointing errors. Novel closed-form analytical expressions for average bit error rate (BER), channel capacity and outage probability for the various modulation techniques, viz. BPSK-SIM, DPSK, DPSK-SIM, PoISK and M-PPM are derived. The simulated results for BER, channel capacity and outage probability of various modulation techniques are plotted and analyzed. (C) 2014 Elsevier GmbH. All rights reserved.

Strain-induced electronic phase transition and strong enhancement of thermopower of TiS2

Using first-principles density functional theory calculations, we show a semimetal to semiconducting electronic phase transition for bulk TiS2 by applying uniform biaxial tensile strain. This electronic phase transition is triggered by charge transfer from Ti to S, which eventually reduces the overlap between Ti-(d) and S-(p) orbitals. The electronic transport calculations show a large anisotropy in electrical conductivity and thermopower, which is due to the difference in the effective masses along the in-plane and out-of-plane directions. Strain-induced opening of band gap together with changes in dispersion of bands lead to threefold enhancement in thermopower for both p-and n-type TiS2. We further demonstrate that the uniform tensile strain, which enhances the thermoelectric performance, can be achieved by doping TiS2 with larger iso-electronic elements such as Zr or Hf at Ti sites.

On strong centerpoints

Let P be a set of n points in R-d and F be a family of geometric objects. We call a point x is an element of P a strong centerpoint of P w.r.t..F if x is contained in all F is an element of F that contains more than cn points of P, where c is a fixed constant. A strong centerpoint does not exist even when F is the family of halfspaces in the plane. We prove the existence of strong centerpoints with exact constants for convex polytopes defined by a fixed set of orientations. We also prove the existence of strong centerpoints for abstract set systems with bounded intersection. (C) 2014 Elsevier B.V. All rights reserved.

Phase diagram of the half-filled ionic Hubbard model

We study the phase diagram of the ionic Hubbard model (IHM) at half filling on a Bethe lattice of infinite connectivity using dynamical mean-field theory (DMFT), with two impurity solvers, namely, iterated perturbation theory (IPT) and continuous time quantum Monte Carlo (CTQMC). The physics of the IHM is governed by the competition between the staggered ionic potential Delta and the on-site Hubbard U. We find that for a finite Delta and at zero temperature, long-range antiferromagnetic (AFM) order sets in beyond a threshold U = U-AF via a first-order phase transition. For U smaller than U-AF the system is a correlated band insulator. Both methods show a clear evidence for a quantum transition to a half-metal (HM) phase just after the AFM order is turned on, followed by the formation of an AFM insulator on further increasing U. We show that the results obtained within both methods have good qualitative and quantitative consistency in the intermediate-to-strong-coupling regime at zero temperature as well as at finite temperature. On increasing the temperature, the AFM order is lost via a first-order phase transition at a transition temperature T-AF(U,Delta) or, equivalently, on decreasing U below U-AF(T,Delta)], within both methods, for weak to intermediate values of U/t. In the strongly correlated regime, where the effective low-energy Hamiltonian is the Heisenberg model, IPT is unable to capture the thermal (Neel) transition from the AFM phase to the paramagnetic phase, but the CTQMC does. At a finite temperature T, DMFT + CTQMC shows a second phase transition (not seen within DMFT + IPT) on increasing U beyond U-AF. At U-N > U-AF, when the Neel temperature T-N for the effective Heisenberg model becomes lower than T, the AFM order is lost via a second-order transition. For U >> Delta, T-N similar to t(2)/U(1 - x(2)), where x = 2 Delta/U and thus T-N increases with increase in Delta/U. In the three-dimensional parameter space of (U/t, T/t, and Delta/t), as T increases, the surface of first-order transition at U-AF(T,Delta) and that of the second-order transition at U-N(T,Delta) approach each other, shrinking the range over which the AFM order is stable. There is a line of tricritical points that separates the surfaces of first- and second-order phase transitions.

Improving the Rigor and Consistency of the Thermodynamic Theory for Clathrate Hydrates through Incorporation of Movement of Water Molecules of Hydrate Lattice

Current applications of statistical thermodynamic theories for clathrate hydrates do not incorporate the translational and rotational movement of water molecules of the hydrate lattice,in a rigorous manner. Previous studies have shown that the movement of water molecules has a significant effect on the properties of clathrate hydrates. In this Article, a method is presented to incorporate the effect of water movement with as much rigor as possible. This method is then used to calculate the Langmuir constant of the guest species in a clathrate hydrate. Unlike previous studies on modeling of clathrate hydrate thermodynamics, the method presented in this paper does not regress either the intermolecular potentials or the properties of the empty hydrate from clathrate phase equilibria data. Also the properties of empty hydrate used in the theory do not depend on the nature and composition of the guest molecules. The predicted phase equilibria from the resulting theory are shown to be highly accurate and thermodynamically consistent by comparing them with the phase equilibria computed directly from molecular simulations.

Magnetron Sputtering Growth of InAs0.3Sb0.7 Films on (100) GaAs Substrates: Strong Effect of Growth Conditions on Film Structure

The growth of highly lattice-mismatched InAs0.3Sb0.7 films on (100) GaAs Substrates by magnetron Sputtering has been investigated and even epitaxial lnAs(0.3)Sb(0.7) films have been successfully obtained. A strong effect of the growth conditions on the film structure was observed, revealing that there was a growth mechanism transition from three-dimensional nucleation growth to epitaxial layer-by-layer growth mode when increasing the substrate temperature. A qualitative explanation for that transition was proposed and the critical conditions for the epitaxial layer-by-layer growth mode were also discussed.

Strong flexoelectric behavior in bimesogenic liquid crystals

In this paper, we demonstrate strong flexoelectric coupling in bimesogenic liquid crystals. This strong coupling is determined via the flexoelectro-optic effect in chiral nematic liquid crystals based on bimesogenic mixtures that are doped with low concentrations of high twisting power chiral additive. Two mixtures were examined: one had a pitch length of p∼300nm, the other had a pitch length of p∼600nm. These mixtures exhibit enantiotropic chiral nematic phases close to room temperature. We found that full-intensity modulation, that is, a rotation of the optic axis of 45° between crossed polarizers, could be achieved at significantly lower applied electric fields (E<5Vμm -1) than previously reported. In fact, for the condition of full-intensity modulation, the lowest electric-field strength recorded was E=2Vμm-1. As a result of a combination of the strong flexoelectric coupling and a divergence in the pitch, tilt angles of the optic axis up to 87°, i.e., a rotation of the optic axis through 174°, were observed. Furthermore, the flexoelastic ratios, which may be considered as a figure-of-merit parameter, were calculated from the results and found to be large, ranging from 1.3to2C/Nm for a temperature range of up to 40°C. © 2006 American Institute of Physics.

Comparison Between Lurr And State Vector Analysis Before Strong Earthquakes In Southern California Since 1980

There are seven strong earthquakes with M >= 6.5 that occurred in southern California during the period from 1980 to 2005. In this paper, these earthquakes were studied by the LURR (Load/Unload Response Ratio) method and the State Vector method to detect if there are anomalies before them. The results show that LURR anomalies appeared before 6 earthquakes out of 7 and State Vector anomalies appeared before all 7 earthquakes. For the LURR method, the interval between maximum LURR value and the forthcoming earthquake is 1 to 19 months, and the dominant mean interval is about 10.7 months. For the State Vector method, the interval between the maximum modulus of increment State Vector and the forthcoming earthquake is from 3 to 27 months, but the dominant mean interval between the occurrence time of the maximum State Vector anomaly and the forthcoming earthquake is about 4.7 months. The results also show that the minimum valid space window scale for the LURR and the State Vector is a circle with a radius of 100 km and a square of 3 degrees 3 degrees, respectively. These results imply that the State Vector method is more effective for short-term earthquake prediction than the LURR method, however the LURR method is more effective for location prediction than the State Vector method.